Structure info | |
---|---|
Layer group | pmma |
Layer group number | 41 |
Structure origin | Wang23 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.034 |
Heat of formation [eV/atom] | -0.041 |
Dynamically stable | Yes |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 1.999 |
Band gap (HSE06) [eV] | 2.906 |
Symmetries | |
---|---|
2D Bravais type | Rectangular (op) |
Layer group number | 41 |
Layer group | pmma |
Space group number (bulk in AA-stacking) | 51 |
Space group (bulk in AA-stacking) | Pmma |
Point group | mmm |
Inversion symmetry | Yes |
Structure data | |
---|---|
Formula | S2Ag4 |
Stoichiometry | AB2 |
Number of atoms | 6 |
Unit cell area [Å2] | 30.637 |
Thickness [Å] | 3.487 |
S2Ag4 (2SAg2-2) | |
---|---|
Heat of formation [eV/atom] | -0.04 |
Energy above convex hull [eV/atom] | 0.03 |
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 | 64.25 | 2.23 | -0.02 |
yy | 2.20 | 2.84 | 0.01 |
xy | -0.06 | -0.00 | 6.53 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 2.76 N/m |
Eigenvalue 1 | 6.53 N/m |
Eigenvalue 2 | 64.33 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 1.999 |
Direct band gap (PBE) | 2.004 |
Valence band maximum wrt. vacuum (PBE) | -5.699 |
Conduction band minimum wrt. vacuum (PBE) | -3.700 |
Key values [eV] | |
---|---|
Band gap (HSE06) | 2.906 |
Direct band gap (HSE06) | 2.925 |
Valence band maximum wrt. vacuum (HSE06) | -6.538 |
Conduction band minimum wrt. vacuum (HSE06) | -3.631 |
ZSij | ux | uy | uz |
Px | -1.16 | 0.00 | -0.00 |
Py | -0.00 | -0.92 | 0.00 |
Pz | 0.00 | 0.00 | -0.26 |
ZAgij | ux | uy | uz |
Px | 0.08 | 0.00 | -0.00 |
Py | 0.00 | 0.58 | -0.54 |
Pz | -0.00 | -0.12 | 0.12 |
ZAgij | ux | uy | uz |
Px | 1.08 | -0.00 | 0.00 |
Py | 0.00 | 0.34 | -0.00 |
Pz | 0.00 | -0.00 | 0.13 |
ZSij | ux | uy | uz |
Px | -1.16 | 0.00 | -0.00 |
Py | -0.00 | -0.92 | 0.00 |
Pz | 0.00 | 0.00 | -0.26 |
ZAgij | ux | uy | uz |
Px | 0.08 | 0.00 | 0.00 |
Py | 0.00 | 0.58 | 0.54 |
Pz | 0.00 | 0.12 | 0.12 |
ZAgij | ux | uy | uz |
Px | 1.08 | -0.00 | 0.00 |
Py | 0.00 | 0.34 | -0.00 |
Pz | 0.00 | -0.00 | 0.13 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | S | -0.54 |
1 | S | -0.54 |
2 | Ag | 0.23 |
3 | Ag | 0.23 |
4 | Ag | 0.30 |
5 | Ag | 0.30 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 2.525 |
Interband polarizability (y) [Å] | 1.506 |
Interband polarizability (z) [Å] | 0.320 |
Static polarizability [Å] | |
---|---|
Phonons only (x) | 0.14 |
Phonons only (y) | 0.47 |
Phonons only (z) | 0.02 |
Total (phonons + electrons) (x) | 2.66 |
Total (phonons + electrons) (y) | 1.97 |
Total (phonons + electrons) (z) | 0.34 |
Miscellaneous details | |
---|---|
Unique ID | 2SAg2-2 |
Number of atoms | 6 |
Number of species | 2 |
Formula | S2Ag4 |
Reduced formula | SAg2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 30.637 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/SAg2/S2Ag4-3ce53379e403 |
Old uid | S2Ag4-76e73a43a5db |
Space group (bulk in AA-stacking) | Pmma |
Space group number (bulk in AA-stacking) | 51 |
Point group | mmm |
Inversion symmetry | Yes |
Layer group number | 41 |
Layer group | pmma |
2D Bravais type | Rectangular (op) |
Thickness [Å] | 3.487 |
Structure origin | Wang23 |
Band gap (PBE) [eV] | 1.999 |
Direct band gap (PBE) [eV] | 2.004 |
gap_dir_nosoc | 2.020 |
Vacuum level [eV] | 2.345 |
Fermi level wrt. vacuum (PBE) [eV] | -4.699 |
Valence band maximum wrt. vacuum (PBE) [eV] | -5.699 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -3.700 |
Miscellaneous details | |
---|---|
minhessianeig | 0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 2.906 |
Direct band gap (HSE06) [eV] | 2.925 |
Fermi level wrt. vacuum (HSE) [eV] | -5.084 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -6.538 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.631 |
Interband polarizability (x) [Å] | 2.525 |
Interband polarizability (y) [Å] | 1.506 |
Interband polarizability (z) [Å] | 0.320 |
Static polarizability (phonons) (x) [Å] | 0.136 |
Static polarizability (phonons + electrons) (x) [Å] | 2.661 |
Static polarizability (phonons) (y) [Å] | 0.466 |
Static polarizability (phonons + electrons) (y) [Å] | 1.972 |
Static polarizability (phonons) (z) [Å] | 0.017 |
Static polarizability (phonons + electrons) (z) [Å] | 0.337 |
Energy [eV] | -19.763 |
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] | 0.034 |
Heat of formation [eV/atom] | -0.041 |