Structure info | |
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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 | |
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Magnetic | No |
Band gap (PBE) [eV] | 1.911 |
Band gap (HSE06) [eV] | 3.375 |
Symmetries | |
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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 | |
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Formula | AgCuI2 |
Stoichiometry | ABC2 |
Number of atoms | 4 |
Unit cell area [Å2] | 19.339 |
Thickness [Å] | 3.630 |
AgCuI2 (1AgCuI2-1) | |
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Heat of formation [eV/atom] | -0.20 |
Energy above convex hull [eV/atom] | 0.02 |
Monolayers from C2DB | |
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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 |
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] | |
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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 |
Key values [eV] | |
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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 |
Property (VBM) | Value |
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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 |
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 |
Properties | |
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Interband polarizability (x) [Å] | 1.802 |
Interband polarizability (y) [Å] | 2.245 |
Interband polarizability (z) [Å] | 0.412 |
Static polarizability [Å] | |
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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 | |
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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 | |
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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 |