Structure info
Layer group pmmn
Layer group number 46
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.188
Heat of formation [eV/atom] 0.009
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.380 0.000 0.000 Yes
2 -0.000 4.415 0.000 Yes
3 0.000 0.000 21.342 No
Lengths [Å] 3.380 4.415 21.342
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 46
Layer group pmmn
Space group number (bulk in AA-stacking) 59
Space group (bulk in AA-stacking) Pmmn
Point group mmm
Inversion symmetry Yes
Structure data
Formula Ag2I2Se2
Stoichiometry ABC
Number of atoms 6
Unit cell area [Å2] 14.923
Thickness [Å] 8.526

Ag2I2Se2 (2AgISe-1)
Heat of formation [eV/atom] 0.01
Energy above convex hull [eV/atom] 0.19
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
Ag3I3 (3AgI-2) -0.21 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
Ag6I12 (6AgI2-1) -0.16 eV/atom
Ag3I5 (1Ag3I5-1) -0.14 eV/atom
Ag2I6 (2AgI3-1) -0.13 eV/atom
Ag2I2Se4 (2AgISe2-1) -0.12 eV/atom
Ag4I8 (4AgI2-1) -0.12 eV/atom
Ag2I4 (2AgI2-1) -0.12 eV/atom
Ag2I6 (2AgI3-2) -0.11 eV/atom
Ag4I8 (4AgI2-2) -0.10 eV/atom
Ag4I12 (4AgI3-1) -0.09 eV/atom
Se2Ag4 (2SeAg2-1) -0.09 eV/atom
Ag4I4Se4 (4AgISe-1) -0.08 eV/atom
Ag2I4 (2AgI2-2) -0.08 eV/atom
AgI3 (1AgI3-1) -0.07 eV/atom
Se8Ag16 (8SeAg2-1) -0.07 eV/atom
AgI2 (1AgI2-1) -0.06 eV/atom
AgI2 (1AgI2-2) -0.06 eV/atom
Ag4Se4 (4AgSe-1) -0.02 eV/atom
AgSeI2 (1AgSeI2-1) -0.01 eV/atom
Ag2I2Se2, (2AgISe-1) 0.01 eV/atom
Ag2Se2 (2AgSe-1) 0.02 eV/atom
AgI2 (1AgI2-3) 0.03 eV/atom
Ag8Se12 (4Ag2Se3-1) 0.03 eV/atom
Ag2Se4 (2AgSe2-1) 0.05 eV/atom
Ag2Se2 (2AgSe-2) 0.05 eV/atom
Ag2Se2 (2AgSe-3) 0.06 eV/atom
Ag2I6 (2AgI3-3) 0.07 eV/atom
Ag2I6 (2AgI3-4) 0.07 eV/atom
AgSe2 (1AgSe2-1) 0.11 eV/atom
SeAg2 (1SeAg2-1) 0.15 eV/atom
Ag2Se2 (2AgSe-4) 0.15 eV/atom
Ag2Se2 (2AgSe-5) 0.18 eV/atom
Ag2Se4 (2AgSe2-2) 0.19 eV/atom
Se2 (2Se-1) 0.21 eV/atom
AgSe2 (1AgSe2-2) 0.22 eV/atom
Ag2Se2 (2AgSe-6) 0.27 eV/atom
Se2 (2Se-2) 0.29 eV/atom
Ag2 (2Ag-1) 0.31 eV/atom
AgSe2 (1AgSe2-3) 0.32 eV/atom
Bulk crystals from OQMD123
AgI -0.27 eV/atom
Ag8Se4 -0.07 eV/atom
Ag4 0.00 eV/atom
I4 0.00 eV/atom
Se3 0.00 eV/atom

ABC/2AgISe/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -3.63

Cij (N/m) xx yy xy
xx 65.84 24.78 -0.00
yy 31.14 52.54 -0.00
xy 0.00 0.00 -4.49
Stiffness tensor eigenvalues
Eigenvalue 0 -4.49 N/m
Eigenvalue 1 30.62 N/m
Eigenvalue 2 87.75 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.242
DOS BZ

ABC/2AgISe/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Ag 0.29
1 Ag 0.29
2 Se -0.14
3 Se -0.14
4 I -0.15
5 I -0.15

ABC/2AgISe/1/rpa-pol-x.png ABC/2AgISe/1/rpa-pol-z.png
ABC/2AgISe/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 123.182
Interband polarizability (y) [Å] 23.383
Interband polarizability (z) [Å] 0.888
Plasma frequency (x) [eV Å0.5] 13.453
Plasma frequency (y) [eV Å0.5] 16.711

Miscellaneous details
Unique ID 2AgISe-1
Number of atoms 6
Number of species 3
Formula Ag2I2Se2
Reduced formula AgISe
Stoichiometry ABC
Unit cell area [Å2] 14.923
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/ABC/AgISe/Ag2I2Se2-007877c871f7
Old uid Ag2I2Se2-007877c871f7
Space group (bulk in AA-stacking) Pmmn
Space group number (bulk in AA-stacking) 59
Point group mmm
Inversion symmetry Yes
Layer group number 46
Layer group pmmn
2D Bravais type Rectangular (op)
Thickness [Å] 8.526
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Miscellaneous details
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 5.293
Fermi level wrt. vacuum (PBE) [eV] -5.242
minhessianeig -3.630
Dynamically stable No
Interband polarizability (x) [Å] 123.182
Interband polarizability (y) [Å] 23.383
Interband polarizability (z) [Å] 0.888
Plasma frequency (x) [eV Å0.5] 13.453
Plasma frequency (y) [eV Å0.5] 16.711
Energy [eV] -15.550
Magnetic No
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] 0.188
Heat of formation [eV/atom] 0.009