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Structure info
Layer group p1
Layer group number 1
Structure origin Lyngby22_CDVAE
Stability
Energy above convex hull [eV/atom] 0.020
Heat of formation [eV/atom] -0.198
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.911
Band gap (HSE06) [eV] 3.375
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.575 -0.015 0.000 Yes
2 -0.798 4.229 0.000 Yes
3 0.000 -0.000 18.630 No
Lengths [Å] 4.575 4.304 18.630
Angles [°] 90.000 90.000 100.869

Symmetries
2D Bravais type Oblique (mp)
Layer group number 1
Layer group p1
Space group number (bulk in AA-stacking) 1
Space group (bulk in AA-stacking) P1
Point group 1
Inversion symmetry No
Structure data
Formula AgCuI2
Stoichiometry ABC2
Number of atoms 4
Unit cell area [Å2] 19.339
Thickness [Å] 3.630

AgCuI2 (1AgCuI2-1)
Heat of formation [eV/atom] -0.20
Energy above convex hull [eV/atom] 0.02
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
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
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
Ag3I5 (1Ag3I5-1) -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
CuI2 (1CuI2-1) -0.13 eV/atom
Ag2I6 (2AgI3-1) -0.13 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
Ag2Cu2I8 (2AgCuI4-1) -0.11 eV/atom
Cu3I6 (3CuI2-1) -0.11 eV/atom
Ag2I6 (2AgI3-2) -0.11 eV/atom
Cu9I11 (1Cu9I11-1) -0.10 eV/atom
Cu6I6 (6CuI-2) -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
Cu3I5 (1Cu3I5-1) -0.09 eV/atom
Cu4I4 (4CuI-2) -0.09 eV/atom
CuI (1CuI-1) -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
Cu3I4 (1Cu3I4-1) -0.07 eV/atom
AgI3 (1AgI3-1) -0.07 eV/atom
AgI2 (1AgI2-1) -0.06 eV/atom
AgI2 (1AgI2-2) -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
Cu2I5 (1Cu2I5-1) -0.03 eV/atom
AgI2 (1AgI2-3) 0.03 eV/atom
Cu2I6 (2CuI3-1) 0.05 eV/atom
Ag2I6 (2AgI3-3) 0.07 eV/atom
Ag2I6 (2AgI3-4) 0.07 eV/atom
CuI2 (1CuI2-3) 0.09 eV/atom
Cu2I6 (2CuI3-2) 0.10 eV/atom
Ag2 (2Ag-1) 0.31 eV/atom
Bulk crystals from OQMD123
AgI -0.27 eV/atom
CuI -0.16 eV/atom
Ag4 0.00 eV/atom
Cu 0.00 eV/atom
I4 0.00 eV/atom

ABC2/1AgCuI2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ -0.29 -2.30 1.30
Y -1.59 -1.03 0.81
H -0.50 -1.76 -0.38
C -0.57 -1.81 -0.05
H1 -0.42 -1.98 0.50
X -0.41 -1.57 0.38
kVBM -0.29 -2.30 1.30
xx yy xy
Band gap [eV] -0.24 0.68 -0.34
DCB [eV] xx yy xy
Γ -0.53 -1.62 0.96
Y -1.80 0.33 2.50
H 1.38 0.90 0.96
C 1.70 0.74 0.86
H1 1.29 0.57 0.69
X 1.92 0.97 0.77
kCBM -0.53 -1.62 0.96

Cij (N/m) xx yy xy
xx 10.54 2.64 -0.38
yy 2.21 24.18 -2.53
xy -0.16 -3.84 4.08
Stiffness tensor eigenvalues
Eigenvalue 0 3.61 N/m
Eigenvalue 1 10.13 N/m
Eigenvalue 2 25.06 N/m

cij [e/Å] xx yy xy
x -0.05 0.07 -0.03
y -0.02 0.02 0.04
z -0.00 0.00 -0.00
cijclamped [e/Å] xx yy xy
x -0.02 -0.03 0.02
y 0.02 -0.04 -0.05
z 0.00 0.00 -0.00

Key values [eV]
Band gap (PBE) 1.911
Direct band gap (PBE) 1.912
Valence band maximum wrt. vacuum (PBE) -5.150
Conduction band minimum wrt. vacuum (PBE) -3.239
DOS BZ

Key values [eV]
Band gap (HSE06) 3.375
Direct band gap (HSE06) 3.375
Valence band maximum wrt. vacuum (HSE06) -6.401
Conduction band minimum wrt. vacuum (HSE06) -3.026

VBM
Property (VBM) Value
Min eff. mass 0.42 m0
Max eff. mass 9.74 m0
DOS eff. mass 2.01 m0
Crystal coordinates [0.014, -0.015]
Warping parameter -0.001
Barrier height 0.0 meV
Distance to barrier 0 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.43 m0
Max eff. mass 0.56 m0
DOS eff. mass 0.49 m0
Crystal coordinates [-0.008, -0.001]
Warping parameter 0.002
Barrier height 0.0 meV
Distance to barrier 0 Å-1

ZCuij ux uy uz
Px 0.57 -0.15 -0.34
Py -0.13 1.24 -0.02
Pz -0.10 -0.02 0.23
ZAgij ux uy uz
Px 1.11 -0.14 0.15
Py -0.08 1.18 -0.01
Pz 0.04 -0.02 0.25
ZIij ux uy uz
Px -0.91 0.18 0.12
Py 0.16 -1.34 0.08
Pz 0.04 0.04 -0.21
ZIij ux uy uz
Px -0.77 0.12 0.06
Py 0.05 -1.09 -0.05
Pz 0.02 -0.00 -0.27

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.30
1 I -0.28
2 Ag 0.24
3 I -0.27

ABC2/1AgCuI2/1/rpa-pol-x.png ABC2/1AgCuI2/1/rpa-pol-z.png
ABC2/1AgCuI2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 1.802
Interband polarizability (y) [Å] 2.245
Interband polarizability (z) [Å] 0.412

ABC2/1AgCuI2/1/ir-pol-x.png ABC2/1AgCuI2/1/ir-pol-z.png
ABC2/1AgCuI2/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 2.04
Phonons only (y) 1.44
Phonons only (z) 0.03
Total (phonons + electrons) (x) 3.84
Total (phonons + electrons) (y) 3.68
Total (phonons + electrons) (z) 0.45

Miscellaneous details
Unique ID 1AgCuI2-1
Number of atoms 4
Number of species 3
Formula AgCuI2
Reduced formula AgCuI2
Stoichiometry ABC2
Unit cell area [Å2] 19.339
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/ABC2/AgCuI2/AgCuI2-d0a53d3f0222
Old uid AgCuI2-6ca5e91587ac
Space group (bulk in AA-stacking) P1
Space group number (bulk in AA-stacking) 1
Point group 1
Inversion symmetry No
Layer group number 1
Layer group p1
2D Bravais type Oblique (mp)
Thickness [Å] 3.630
Structure origin Lyngby22_CDVAE
Band gap (PBE) [eV] 1.911
Direct band gap (PBE) [eV] 1.912
gap_dir_nosoc 1.985
Vacuum level [eV] 2.970
Fermi level wrt. vacuum (PBE) [eV] -4.195
Valence band maximum wrt. vacuum (PBE) [eV] -5.150
Conduction band minimum wrt. vacuum (PBE) [eV] -3.239
Miscellaneous details
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 3.375
Direct band gap (HSE06) [eV] 3.375
Fermi level wrt. vacuum (HSE) [eV] -4.713
Valence band maximum wrt. vacuum (HSE06) [eV] -6.401
Conduction band minimum wrt. vacuum (HSE06) [eV] -3.026
Interband polarizability (x) [Å] 1.802
Interband polarizability (y) [Å] 2.245
Interband polarizability (z) [Å] 0.412
Static polarizability (phonons) (x) [Å] 2.041
Static polarizability (phonons + electrons) (x) [Å] 3.843
Static polarizability (phonons) (y) [Å] 1.439
Static polarizability (phonons + electrons) (y) [Å] 3.684
Static polarizability (phonons) (z) [Å] 0.033
Static polarizability (phonons + electrons) (z) [Å] 0.445
Energy [eV] -10.264
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] 0.020
Heat of formation [eV/atom] -0.198