Structure info | |
---|---|
Layer group | p4/nmm |
Layer group number | 64 |
Structure origin | Wang23 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.000 |
Heat of formation [eV/atom] | -0.075 |
Dynamically stable | Yes |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 1.686 |
Band gap (HSE06) [eV] | 2.619 |
Symmetries | |
---|---|
2D Bravais type | Square (tp) |
Layer group number | 64 |
Layer group | p4/nmm |
Space group number (bulk in AA-stacking) | 129 |
Space group (bulk in AA-stacking) | P4/nmm |
Point group | 4/mmm |
Inversion symmetry | Yes |
Structure data | |
---|---|
Formula | S2Ag4 |
Stoichiometry | AB2 |
Number of atoms | 6 |
Unit cell area [Å2] | 34.649 |
Thickness [Å] | 2.490 |
S2Ag4 (2SAg2-1) | |
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Heat of formation [eV/atom] | -0.08 |
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 | 22.64 | 4.27 | 0.00 |
yy | 4.27 | 22.64 | 0.00 |
xy | 0.00 | 0.00 | 25.56 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 18.37 N/m |
Eigenvalue 1 | 25.56 N/m |
Eigenvalue 2 | 26.91 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 1.686 |
Direct band gap (PBE) | 1.686 |
Valence band maximum wrt. vacuum (PBE) | -5.702 |
Conduction band minimum wrt. vacuum (PBE) | -4.016 |
Key values [eV] | |
---|---|
Band gap (HSE06) | 2.619 |
Direct band gap (HSE06) | 2.619 |
Valence band maximum wrt. vacuum (HSE06) | -6.579 |
Conduction band minimum wrt. vacuum (HSE06) | -3.960 |
ZSij | ux | uy | uz |
Px | -1.28 | 0.00 | 0.00 |
Py | -0.00 | -1.28 | 0.00 |
Pz | 0.00 | 0.00 | -0.14 |
ZAgij | ux | uy | uz |
Px | 0.64 | -0.38 | 0.33 |
Py | -0.38 | 0.64 | -0.33 |
Pz | 0.08 | -0.08 | 0.07 |
ZAgij | ux | uy | uz |
Px | 0.64 | -0.38 | -0.33 |
Py | -0.38 | 0.64 | 0.33 |
Pz | -0.08 | 0.08 | 0.07 |
ZSij | ux | uy | uz |
Px | -1.28 | -0.00 | 0.00 |
Py | 0.00 | -1.28 | -0.00 |
Pz | 0.00 | -0.00 | -0.14 |
ZAgij | ux | uy | uz |
Px | 0.64 | 0.38 | -0.33 |
Py | 0.38 | 0.64 | -0.33 |
Pz | -0.08 | -0.08 | 0.07 |
ZAgij | ux | uy | uz |
Px | 0.64 | 0.38 | 0.33 |
Py | 0.38 | 0.64 | 0.33 |
Pz | 0.08 | 0.08 | 0.07 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | S | -0.53 |
1 | S | -0.53 |
2 | Ag | 0.27 |
3 | Ag | 0.27 |
4 | Ag | 0.27 |
5 | Ag | 0.27 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 2.150 |
Interband polarizability (y) [Å] | 2.150 |
Interband polarizability (z) [Å] | 0.258 |
Static polarizability [Å] | |
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Phonons only (x) | 0.20 |
Phonons only (y) | 0.20 |
Phonons only (z) | 0.00 |
Total (phonons + electrons) (x) | 2.35 |
Total (phonons + electrons) (y) | 2.35 |
Total (phonons + electrons) (z) | 0.26 |
Miscellaneous details | |
---|---|
Unique ID | 2SAg2-1 |
Number of atoms | 6 |
Number of species | 2 |
Formula | S2Ag4 |
Reduced formula | SAg2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 34.649 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/SAg2/S2Ag4-f5e361ed59c5 |
Old uid | S2Ag4-b7ce19981b42 |
Space group (bulk in AA-stacking) | P4/nmm |
Space group number (bulk in AA-stacking) | 129 |
Point group | 4/mmm |
Inversion symmetry | Yes |
Layer group number | 64 |
Layer group | p4/nmm |
2D Bravais type | Square (tp) |
Thickness [Å] | 2.490 |
Structure origin | Wang23 |
Band gap (PBE) [eV] | 1.686 |
Direct band gap (PBE) [eV] | 1.686 |
gap_dir_nosoc | 1.762 |
Vacuum level [eV] | 2.194 |
Fermi level wrt. vacuum (PBE) [eV] | -4.859 |
Valence band maximum wrt. vacuum (PBE) [eV] | -5.702 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -4.016 |
Miscellaneous details | |
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minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 2.619 |
Direct band gap (HSE06) [eV] | 2.619 |
Fermi level wrt. vacuum (HSE) [eV] | -5.270 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -6.579 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.960 |
Interband polarizability (x) [Å] | 2.150 |
Interband polarizability (y) [Å] | 2.150 |
Interband polarizability (z) [Å] | 0.258 |
Static polarizability (phonons) (x) [Å] | 0.203 |
Static polarizability (phonons + electrons) (x) [Å] | 2.353 |
Static polarizability (phonons) (y) [Å] | 0.204 |
Static polarizability (phonons + electrons) (y) [Å] | 2.354 |
Static polarizability (phonons) (z) [Å] | 0.002 |
Static polarizability (phonons + electrons) (z) [Å] | 0.260 |
Energy [eV] | -19.967 |
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] | 0.000 |
Heat of formation [eV/atom] | -0.075 |