| Structure info | |
|---|---|
| Layer group | p31m |
| Layer group number | 70 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.047 |
| Heat of formation [eV/atom] | -0.110 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 2.018 |
| Band gap (HSE06) [eV] | 3.070 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 70 |
| Layer group | p31m |
| Space group number (bulk in AA-stacking) | 157 |
| Space group (bulk in AA-stacking) | P31m |
| Point group | 3m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | P2S5 |
| Stoichiometry | A2B5 |
| Number of atoms | 7 |
| Unit cell area [Å2] | 31.346 |
| Thickness [Å] | 2.992 |
| P2S5 (1P2S5-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.11 |
| Energy above convex hull [eV/atom] | 0.05 |
| Monolayers from C2DB | |
|---|---|
| P4S6 (2P2S3-1) | -0.14 eV/atom |
| P4S6 (2P2S3-2) | -0.13 eV/atom |
| P4S6 (2P2S3-3) | -0.13 eV/atom |
| P8S12 (4P2S3-1) | -0.12 eV/atom |
| P4S8 (4PS2-1) | -0.11 eV/atom |
| P2S5, (1P2S5-1) | -0.11 eV/atom |
| P4S6 (2P2S3-4) | -0.07 eV/atom |
| P4S8 (4PS2-2) | -0.02 eV/atom |
| PS2 (1PS2-1) | -0.01 eV/atom |
| P4S10 (2P2S5-1) | -0.01 eV/atom |
| P4 (4P-1) | 0.04 eV/atom |
| P2 (2P-1) | 0.04 eV/atom |
| PS2 (1PS2-2) | 0.07 eV/atom |
| P2S3 (1P2S3-1) | 0.08 eV/atom |
| P4S14 (2P2S7-1) | 0.16 eV/atom |
| PS2 (1PS2-3) | 0.37 eV/atom |
| S2 (2S-1) | 0.45 eV/atom |
| S2 (2S-2) | 0.62 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | 0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 26.57 | 9.26 | 0.05 |
| yy | 9.12 | 26.77 | -0.02 |
| xy | 0.00 | 0.00 | 16.59 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 16.59 N/m |
| Eigenvalue 1 | 17.48 N/m |
| Eigenvalue 2 | 35.86 N/m |
| cij [e/Å] | xx | yy | xy |
| x | 0.03 | -0.04 | 0.00 |
| y | 0.00 | 0.00 | -0.02 |
| z | 0.00 | 0.00 | 0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | 0.08 | -0.08 | 0.00 |
| y | 0.00 | 0.00 | -0.08 |
| z | 0.01 | 0.01 | 0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 2.018 |
| Direct band gap (PBE) | 2.131 |
| Valence band maximum wrt. vacuum (PBE) | -5.923 |
| Conduction band minimum wrt. vacuum (PBE) | -3.906 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 3.070 |
| Direct band gap (HSE06) | 3.160 |
| Valence band maximum wrt. vacuum (HSE06) | -6.550 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.480 |
| ZPij | ux | uy | uz |
| Px | 3.03 | -1.10 | 0.00 |
| Py | 1.10 | 3.03 | -0.00 |
| Pz | -0.00 | -0.00 | 0.64 |
| ZSij | ux | uy | uz |
| Px | -1.05 | 0.01 | 0.32 |
| Py | -0.00 | -2.41 | 0.00 |
| Pz | 0.07 | -0.00 | -0.19 |
| ZSij | ux | uy | uz |
| Px | -2.06 | 0.58 | -0.16 |
| Py | 0.58 | -1.39 | -0.28 |
| Pz | -0.03 | -0.06 | -0.19 |
| ZSij | ux | uy | uz |
| Px | -0.43 | -0.16 | 0.00 |
| Py | 0.16 | -0.43 | -0.00 |
| Pz | 0.00 | -0.00 | -0.35 |
| ZPij | ux | uy | uz |
| Px | 3.03 | 1.10 | -0.00 |
| Py | -1.10 | 3.03 | 0.00 |
| Pz | -0.00 | 0.00 | 0.64 |
| ZSij | ux | uy | uz |
| Px | -2.07 | -0.59 | -0.16 |
| Py | -0.58 | -1.39 | 0.28 |
| Pz | -0.03 | 0.06 | -0.19 |
| ZSij | ux | uy | uz |
| Px | -0.43 | 0.16 | -0.00 |
| Py | -0.16 | -0.43 | 0.00 |
| Pz | -0.00 | -0.00 | -0.35 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | P | 1.41 |
| 1 | P | 1.41 |
| 2 | S | -0.46 |
| 3 | S | -0.46 |
| 4 | S | -0.46 |
| 5 | S | -0.72 |
| 6 | S | -0.71 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1P2S5-1 |
| Number of atoms | 7 |
| Number of species | 2 |
| Formula | P2S5 |
| Reduced formula | P2S5 |
| Stoichiometry | A2B5 |
| Unit cell area [Å2] | 31.346 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A2B5/P2S5/P2S5-71cde84e58f2 |
| Old uid | P2S5-cdcbba9b5fbf |
| Space group (bulk in AA-stacking) | P31m |
| Space group number (bulk in AA-stacking) | 157 |
| Point group | 3m |
| Inversion symmetry | No |
| Layer group number | 70 |
| Layer group | p31m |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 2.992 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 2.018 |
| Direct band gap (PBE) [eV] | 2.131 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 2.143 |
| Vacuum level [eV] | 2.588 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.915 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.923 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.906 |
| minhessianeig | 0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 3.070 |
| Direct band gap (HSE06) [eV] | 3.160 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.015 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.550 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.480 |
| Energy [eV] | -31.892 |
| 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] | 0.047 |
| Heat of formation [eV/atom] | -0.110 |
