Structure info | |
---|---|
Layer group | pbma |
Layer group number | 45 |
Structure origin | Wang23 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.002 |
Heat of formation [eV/atom] | -0.073 |
Dynamically stable | Yes |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 2.028 |
Band gap (HSE06) [eV] | 2.973 |
Symmetries | |
---|---|
2D Bravais type | Rectangular (op) |
Layer group number | 45 |
Layer group | pbma |
Space group number (bulk in AA-stacking) | 57 |
Space group (bulk in AA-stacking) | Pbcm |
Point group | mmm |
Inversion symmetry | Yes |
Structure data | |
---|---|
Formula | S4Ag8 |
Stoichiometry | AB2 |
Number of atoms | 12 |
Unit cell area [Å2] | 57.198 |
Thickness [Å] | 3.715 |
S4Ag8 (4SAg2-1) | |
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Heat of formation [eV/atom] | -0.07 |
Energy above convex hull [eV/atom] | 0.00 |
Monolayers from C2DB | |
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S2Ag4 (2SAg2-1) | -0.08 eV/atom |
S4Ag8, (4SAg2-1) | -0.07 eV/atom |
S2Ag4 (2SAg2-2) | -0.04 eV/atom |
S4Ag8 (4SAg2-2) | 0.00 eV/atom |
Ag6S6 (6AgS-1) | 0.03 eV/atom |
Ag2S2 (2AgS-1) | 0.06 eV/atom |
Ag2S4 (2AgS2-1) | 0.07 eV/atom |
Ag4S6 (2Ag2S3-1) | 0.07 eV/atom |
Ag4S6 (2Ag2S3-2) | 0.08 eV/atom |
Ag4S6 (2Ag2S3-3) | 0.08 eV/atom |
Ag4S6 (2Ag2S3-4) | 0.09 eV/atom |
Ag2S2 (2AgS-2) | 0.12 eV/atom |
Ag4S16 (4AgS4-1) | 0.20 eV/atom |
SAg2 (1SAg2-1) | 0.23 eV/atom |
Ag2S2 (2AgS-3) | 0.23 eV/atom |
Ag2S2 (2AgS-4) | 0.25 eV/atom |
Ag2S2 (2AgS-5) | 0.28 eV/atom |
AgS2 (1AgS2-1) | 0.30 eV/atom |
Ag2S5 (1Ag2S5-1) | 0.30 eV/atom |
Ag2S2 (2AgS-6) | 0.30 eV/atom |
Ag2 (2Ag-1) | 0.31 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 |
Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
Cij (N/m) | xx | yy | xy |
xx | 3.71 | -0.84 | -0.00 |
yy | -1.05 | 27.05 | -0.00 |
xy | 0.00 | -0.00 | 21.44 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 3.67 N/m |
Eigenvalue 1 | 21.44 N/m |
Eigenvalue 2 | 27.09 N/m |
Key values [eV] | |
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Band gap (PBE) | 2.028 |
Direct band gap (PBE) | 2.028 |
Valence band maximum wrt. vacuum (PBE) | -5.754 |
Conduction band minimum wrt. vacuum (PBE) | -3.726 |
Key values [eV] | |
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Band gap (HSE06) | 2.973 |
Direct band gap (HSE06) | 2.973 |
Valence band maximum wrt. vacuum (HSE06) | -6.631 |
Conduction band minimum wrt. vacuum (HSE06) | -3.658 |
ZAgij | ux | uy | uz |
Px | 0.29 | 0.23 | 0.41 |
Py | 0.13 | 0.65 | 0.48 |
Pz | 0.07 | 0.13 | 0.16 |
ZAgij | ux | uy | uz |
Px | 0.29 | -0.23 | 0.41 |
Py | -0.13 | 0.65 | -0.48 |
Pz | 0.07 | -0.13 | 0.16 |
ZAgij | ux | uy | uz |
Px | 0.63 | -0.32 | 0.00 |
Py | -0.50 | 0.64 | -0.00 |
Pz | 0.00 | -0.00 | 0.07 |
ZAgij | ux | uy | uz |
Px | 0.63 | 0.32 | 0.00 |
Py | 0.50 | 0.64 | 0.00 |
Pz | 0.00 | 0.00 | 0.06 |
ZSij | ux | uy | uz |
Px | -0.91 | -0.00 | 0.37 |
Py | -0.00 | -1.29 | -0.00 |
Pz | 0.07 | 0.00 | -0.22 |
ZSij | ux | uy | uz |
Px | -0.91 | 0.00 | 0.37 |
Py | 0.00 | -1.29 | 0.00 |
Pz | 0.07 | -0.00 | -0.22 |
ZAgij | ux | uy | uz |
Px | 0.29 | 0.23 | -0.41 |
Py | 0.13 | 0.65 | -0.48 |
Pz | -0.07 | -0.13 | 0.16 |
ZAgij | ux | uy | uz |
Px | 0.29 | -0.23 | -0.41 |
Py | -0.13 | 0.65 | 0.48 |
Pz | -0.07 | 0.13 | 0.16 |
ZAgij | ux | uy | uz |
Px | 0.63 | 0.32 | 0.00 |
Py | 0.50 | 0.64 | 0.00 |
Pz | 0.00 | -0.00 | 0.07 |
ZAgij | ux | uy | uz |
Px | 0.63 | -0.32 | 0.00 |
Py | -0.50 | 0.64 | -0.00 |
Pz | 0.00 | 0.00 | 0.06 |
ZSij | ux | uy | uz |
Px | -0.91 | -0.00 | -0.37 |
Py | -0.00 | -1.29 | 0.00 |
Pz | -0.07 | -0.00 | -0.22 |
ZSij | ux | uy | uz |
Px | -0.91 | 0.00 | -0.37 |
Py | 0.00 | -1.29 | -0.00 |
Pz | -0.07 | 0.00 | -0.22 |
Miscellaneous details | |
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Unique ID | 4SAg2-1 |
Number of atoms | 12 |
Number of species | 2 |
Formula | S4Ag8 |
Reduced formula | SAg2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 57.198 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/SAg2/S4Ag8-ecbca960fa40 |
Old uid | S4Ag8-8998896c4f0f |
Space group (bulk in AA-stacking) | Pbcm |
Space group number (bulk in AA-stacking) | 57 |
Point group | mmm |
Inversion symmetry | Yes |
Layer group number | 45 |
Layer group | pbma |
2D Bravais type | Rectangular (op) |
Thickness [Å] | 3.715 |
Structure origin | Wang23 |
Band gap (PBE) [eV] | 2.028 |
Direct band gap (PBE) [eV] | 2.028 |
Miscellaneous details | |
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gap_dir_nosoc | 2.043 |
Vacuum level [eV] | 2.450 |
Fermi level wrt. vacuum (PBE) [eV] | -4.740 |
Valence band maximum wrt. vacuum (PBE) [eV] | -5.754 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -3.726 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 2.973 |
Direct band gap (HSE06) [eV] | 2.973 |
Fermi level wrt. vacuum (HSE) [eV] | -5.145 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -6.631 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.658 |
Energy [eV] | -39.913 |
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] | 0.002 |
Heat of formation [eV/atom] | -0.073 |