Structure info
Layer group cm11
Layer group number 13
Structure origin Lyngby22_CDVAE
Stability
Energy above convex hull [eV/atom] 0.092
Heat of formation [eV/atom] -0.089
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.828 -0.492 0.000 Yes
2 -1.346 4.794 0.000 Yes
3 -0.000 0.000 21.648 No
Lengths [Å] 3.859 4.980 21.648
Angles [°] 90.000 90.000 113.006

Symmetries
2D Bravais type Centered rectangular (oc)
Layer group number 13
Layer group cm11
Space group number (bulk in AA-stacking) 8
Space group (bulk in AA-stacking) Cm
Point group m
Inversion symmetry No
Structure data
Formula AgI2CuSeS
Stoichiometry ABCDE2
Number of atoms 6
Unit cell area [Å2] 17.690
Thickness [Å] 6.643

AgCuSSeI2 (1AgCuSSeI2-1)
Heat of formation [eV/atom] -0.09
Energy above convex hull [eV/atom] 0.09
Monolayers from C2DB
Ag2I2 (2AgI-1) -0.26 eV/atom
Ag2I2 (2AgI-2) -0.25 eV/atom
Ag6I6 (6AgI-1) -0.24 eV/atom
Ag5I5 (5AgI-1) -0.24 eV/atom
Ag6I6 (6AgI-2) -0.23 eV/atom
Ag2I2 (2AgI-3) -0.22 eV/atom
Ag6I6 (6AgI-3) -0.22 eV/atom
Ag6I6 (6AgI-4) -0.21 eV/atom
Ag3I3 (3AgI-1) -0.21 eV/atom
S4Cu6 (2S2Cu3-1) -0.21 eV/atom
S4Cu6 (2S2Cu3-2) -0.21 eV/atom
Ag3I3 (3AgI-2) -0.21 eV/atom
AgCuI2 (1AgCuI2-1) -0.20 eV/atom
AgI (1AgI-1) -0.20 eV/atom
Ag2I2 (2AgI-4) -0.19 eV/atom
Ag6I8 (2Ag3I4-1) -0.19 eV/atom
I12Ag15 (3I4Ag5-1) -0.17 eV/atom
Cu2I2 (2CuI-1) -0.17 eV/atom
S2Cu4 (2SCu2-1) -0.16 eV/atom
Cu2I2 (2CuI-2) -0.16 eV/atom
Ag6I12 (6AgI2-1) -0.16 eV/atom
Ag2Cu2I6 (2AgCuI3-1) -0.15 eV/atom
Cu3I3 (3CuI-1) -0.15 eV/atom
Cu4I4Se4 (4CuISe-1) -0.15 eV/atom
Ag3I5 (1Ag3I5-1) -0.14 eV/atom
Cu2I2Se4 (2CuISe2-1) -0.14 eV/atom
Cu5I5 (5CuI-1) -0.14 eV/atom
Cu6I6 (6CuI-1) -0.14 eV/atom
Cu4I4 (4CuI-1) -0.13 eV/atom
Cu2I2S4 (2CuIS2-1) -0.13 eV/atom
S2Cu4 (2SCu2-2) -0.13 eV/atom
CuI2 (1CuI2-1) -0.13 eV/atom
Ag2I6 (2AgI3-1) -0.13 eV/atom
S4Cu6 (2S2Cu3-3) -0.12 eV/atom
Ag2I2Se4 (2AgISe2-1) -0.12 eV/atom
Ag4I8 (4AgI2-1) -0.12 eV/atom
Cu2I3 (1Cu2I3-1) -0.12 eV/atom
Cu4I6 (2Cu2I3-1) -0.12 eV/atom
Ag2I4 (2AgI2-1) -0.12 eV/atom
Se2Cu3 (1Se2Cu3-1) -0.11 eV/atom
Se2Cu4 (2SeCu2-1) -0.11 eV/atom
Ag2Cu2I8 (2AgCuI4-1) -0.11 eV/atom
S4Cu6 (2S2Cu3-4) -0.11 eV/atom
Cu4I4S4 (4CuIS-1) -0.11 eV/atom
Cu3I6 (3CuI2-1) -0.11 eV/atom
Ag2I6 (2AgI3-2) -0.11 eV/atom
S6Cu12 (6SCu2-1) -0.10 eV/atom
Cu9I11 (1Cu9I11-1) -0.10 eV/atom
Cu6I6 (6CuI-2) -0.10 eV/atom
Cu2S2 (2CuS-1) -0.10 eV/atom
Cu3I3 (3CuI-2) -0.10 eV/atom
Cu6I6 (6CuI-3) -0.10 eV/atom
Cu3I3 (3CuI-3) -0.10 eV/atom
Ag4I8 (4AgI2-2) -0.10 eV/atom
Ag4I12 (4AgI3-1) -0.09 eV/atom
Cu3I3 (3CuI-4) -0.09 eV/atom
Cu2I4 (2CuI2-1) -0.09 eV/atom
Se2Ag4 (2SeAg2-1) -0.09 eV/atom
SeCu2I2 (1SeCu2I2-1) -0.09 eV/atom
AgCuSSeI2, (1AgCuSSeI2-1) -0.09 eV/atom
Cu3I5 (1Cu3I5-1) -0.09 eV/atom
Ag2I2S4 (2AgIS2-1) -0.09 eV/atom
Cu2S2 (2CuS-2) -0.09 eV/atom
Cu2Se2 (2CuSe-1) -0.09 eV/atom
Cu4I4 (4CuI-2) -0.09 eV/atom
CuI (1CuI-1) -0.08 eV/atom
Ag4I4Se4 (4AgISe-1) -0.08 eV/atom
Cu2Se2 (2CuSe-2) -0.08 eV/atom
Cu4I8 (4CuI2-1) -0.08 eV/atom
Cu4I8 (4CuI2-2) -0.08 eV/atom
Ag2I4 (2AgI2-2) -0.08 eV/atom
S2Ag4 (2SAg2-1) -0.08 eV/atom
Ag2Cu2Se2 (2AgCuSe-1) -0.07 eV/atom
S4Ag8 (4SAg2-1) -0.07 eV/atom
Cu3I4 (1Cu3I4-1) -0.07 eV/atom
Cu2Se2 (2CuSe-3) -0.07 eV/atom
AgI3 (1AgI3-1) -0.07 eV/atom
Se8Ag16 (8SeAg2-1) -0.07 eV/atom
Se5Cu6 (1Se5Cu6-1) -0.07 eV/atom
AgI2 (1AgI2-1) -0.06 eV/atom
AgI2 (1AgI2-2) -0.06 eV/atom
Ag2Cu2Se2 (2AgCuSe-2) -0.06 eV/atom
AgCu2Se2 (1AgCu2Se2-1) -0.06 eV/atom
Cu2I4 (2CuI2-2) -0.06 eV/atom
Cu4I6 (2Cu2I3-2) -0.05 eV/atom
CuI2 (1CuI2-2) -0.05 eV/atom
Cu2S2 (2CuS-3) -0.05 eV/atom
Se2Cu4 (2SeCu2-2) -0.04 eV/atom
S2Ag4 (2SAg2-2) -0.04 eV/atom
Cu2Se2 (2CuSe-4) -0.04 eV/atom
AgCuI2S2 (1AgCuI2S2-1) -0.03 eV/atom
Cu2S4 (2CuS2-1) -0.03 eV/atom
SeCu3I3S3 (1SeCu3I3S3-1) -0.03 eV/atom
Cu2I5 (1Cu2I5-1) -0.03 eV/atom
AgCu2I2S2 (1AgCu2I2S2-1) -0.03 eV/atom
Ag4Se4 (4AgSe-1) -0.02 eV/atom
AgCuSI3 (1AgCuSI3-1) -0.02 eV/atom
Ag4I4S4 (4AgIS-1) -0.02 eV/atom
AgSeI2 (1AgSeI2-1) -0.01 eV/atom
SeAg2I2S2 (1SeAg2I2S2-1) -0.00 eV/atom
Cu2I2Se2 (2CuISe-1) -0.00 eV/atom
Cu2S2 (2CuS-4) -0.00 eV/atom
Cu2Se4 (2CuSe2-1) -0.00 eV/atom
S4Ag8 (4SAg2-2) 0.00 eV/atom
Ag2I2Se2 (2AgISe-1) 0.01 eV/atom
Cu2Se2 (2CuSe-5) 0.02 eV/atom
Ag2Se2 (2AgSe-1) 0.02 eV/atom
AgI2 (1AgI2-3) 0.03 eV/atom
CuSe2 (1CuSe2-1) 0.03 eV/atom
Cu2S2 (2CuS-5) 0.03 eV/atom
Ag8Se12 (4Ag2Se3-1) 0.03 eV/atom
Ag6S6 (6AgS-1) 0.03 eV/atom
AgCuSe2 (1AgCuSe2-1) 0.03 eV/atom
Cu2S2 (2CuS-6) 0.04 eV/atom
Cu2I2S2 (2CuIS-1) 0.05 eV/atom
Cu2I6 (2CuI3-1) 0.05 eV/atom
Ag2Se4 (2AgSe2-1) 0.05 eV/atom
Ag2Se2 (2AgSe-2) 0.05 eV/atom
Ag2Se2 (2AgSe-3) 0.06 eV/atom
Ag2S2 (2AgS-1) 0.06 eV/atom
Ag2S4 (2AgS2-1) 0.07 eV/atom
Ag4S6 (2Ag2S3-1) 0.07 eV/atom
Ag2I6 (2AgI3-3) 0.07 eV/atom
Ag2I6 (2AgI3-4) 0.07 eV/atom
Ag4S6 (2Ag2S3-2) 0.08 eV/atom
AgCuSe2 (1AgCuSe2-2) 0.08 eV/atom
Ag4S6 (2Ag2S3-3) 0.08 eV/atom
Ag4S6 (2Ag2S3-4) 0.09 eV/atom
CuI2 (1CuI2-3) 0.09 eV/atom
Cu2Se4 (2CuSe2-2) 0.10 eV/atom
Cu2I6 (2CuI3-2) 0.10 eV/atom
AgSe2 (1AgSe2-1) 0.11 eV/atom
SCu2 (1SCu2-1) 0.12 eV/atom
Se2Cu4S12 (2SeCu2S6-1) 0.12 eV/atom
Ag2S2 (2AgS-2) 0.12 eV/atom
CuSe2 (1CuSe2-2) 0.12 eV/atom
AgCuS2 (1AgCuS2-1) 0.12 eV/atom
Cu2Se2 (2CuSe-6) 0.12 eV/atom
SeCu2 (1SeCu2-1) 0.14 eV/atom
SeAg2 (1SeAg2-1) 0.15 eV/atom
Cu4S14 (2Cu2S7-1) 0.15 eV/atom
Ag2Se2 (2AgSe-4) 0.15 eV/atom
CuS2 (1CuS2-1) 0.16 eV/atom
CuSe2 (1CuSe2-3) 0.17 eV/atom
Ag2I2S2 (2AgIS-1) 0.17 eV/atom
Ag2Se2 (2AgSe-5) 0.18 eV/atom
AgCuS2 (1AgCuS2-2) 0.19 eV/atom
Ag4Se4S12 (4AgSeS3-1) 0.19 eV/atom
Ag2Se4 (2AgSe2-2) 0.19 eV/atom
Ag4S16 (4AgS4-1) 0.20 eV/atom
Se2 (2Se-1) 0.21 eV/atom
AgSe2 (1AgSe2-2) 0.22 eV/atom
CuS2 (1CuS2-2) 0.22 eV/atom
SAg2 (1SAg2-1) 0.23 eV/atom
Ag2S2 (2AgS-3) 0.23 eV/atom
Se2Ag4S12 (2SeAg2S6-1) 0.24 eV/atom
SeCu2S3 (1SeCu2S3-1) 0.24 eV/atom
Ag2S2 (2AgS-4) 0.25 eV/atom
Ag2Se2 (2AgSe-6) 0.27 eV/atom
Cu2S5 (1Cu2S5-1) 0.27 eV/atom
Ag2S2 (2AgS-5) 0.28 eV/atom
CuS2 (1CuS2-3) 0.28 eV/atom
Se2 (2Se-2) 0.29 eV/atom
AgS2 (1AgS2-1) 0.30 eV/atom
Ag2S5 (1Ag2S5-1) 0.30 eV/atom
SeCu2S4 (1SeCu2S4-1) 0.30 eV/atom
Ag2S2 (2AgS-6) 0.30 eV/atom
Ag2 (2Ag-1) 0.31 eV/atom
AgSe2 (1AgSe2-3) 0.32 eV/atom
SeAg2S4 (1SeAg2S4-1) 0.34 eV/atom
Ag2S4 (2AgS2-2) 0.37 eV/atom
AgS2 (1AgS2-2) 0.43 eV/atom
S2 (2S-1) 0.45 eV/atom
AgS2 (1AgS2-3) 0.49 eV/atom
S2 (2S-2) 0.62 eV/atom
Bulk crystals from OQMD123
AgI -0.27 eV/atom
Cu6S6 -0.21 eV/atom
CuI -0.16 eV/atom
Cu6Se4 -0.15 eV/atom
Cu6Se6 -0.14 eV/atom
Cu2S4 -0.12 eV/atom
Cu6I6Se18 -0.11 eV/atom
Cu2Se4 -0.10 eV/atom
Ag4S2 -0.07 eV/atom
Ag8Se4 -0.07 eV/atom
Ag4 0.00 eV/atom
Cu 0.00 eV/atom
I4 0.00 eV/atom
S48 0.00 eV/atom
Se3 0.00 eV/atom

ABCDE2/1AgCuSSeI2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 43.47 6.03 -3.72
yy 6.36 13.60 -0.52
xy -3.75 -1.75 14.54
Stiffness tensor eigenvalues
Eigenvalue 0 12.53 N/m
Eigenvalue 1 13.89 N/m
Eigenvalue 2 45.20 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.538
DOS BZ

ABCDE2/1AgCuSSeI2/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Se 0.03
1 Ag 0.33
2 I -0.25
3 Cu 0.52
4 S -0.38
5 I -0.25

ABCDE2/1AgCuSSeI2/1/rpa-pol-x.png ABCDE2/1AgCuSSeI2/1/rpa-pol-z.png
ABCDE2/1AgCuSSeI2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 31.127
Interband polarizability (y) [Å] 15.364
Interband polarizability (z) [Å] 0.668
Plasma frequency (x) [eV Å0.5] 3.914
Plasma frequency (y) [eV Å0.5] 5.378

Miscellaneous details
Unique ID 1AgCuSSeI2-1
Number of atoms 6
Number of species 5
Formula AgI2CuSeS
Reduced formula AgI2CuSeS
Stoichiometry ABCDE2
Unit cell area [Å2] 17.690
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/ABCDE2/AgCuSSeI2/AgCuSSeI2-e7cd4aa77000
Old uid AgCuSSeI2-8ae01f258596
Space group (bulk in AA-stacking) Cm
Space group number (bulk in AA-stacking) 8
Point group m
Inversion symmetry No
Layer group number 13
Layer group cm11
2D Bravais type Centered rectangular (oc)
Thickness [Å] 6.643
Structure origin Lyngby22_CDVAE
Band gap (PBE) [eV] 0.000
Miscellaneous details
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 4.172
Fermi level wrt. vacuum (PBE) [eV] -5.538
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 31.127
Interband polarizability (y) [Å] 15.364
Interband polarizability (z) [Å] 0.668
Plasma frequency (x) [eV Å0.5] 3.914
Plasma frequency (y) [eV Å0.5] 5.378
Energy [eV] -17.567
Magnetic No
Total magnetic moment [μB] 0.000
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] 0.000
Magnetic anisotropy energy, yz [meV/unit cell] 0.000
Energy above convex hull [eV/atom] 0.092
Heat of formation [eV/atom] -0.089