| Structure info | |
|---|---|
| Layer group | p11a |
| Layer group number | 5 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.096 |
| Heat of formation [eV/atom] | -0.067 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.793 |
| Band gap (HSE06) [eV] | 2.696 |
| Symmetries | |
|---|---|
| 2D Bravais type | Oblique (mp) |
| Layer group number | 5 |
| Layer group | p11a |
| Space group number (bulk in AA-stacking) | 7 |
| Space group (bulk in AA-stacking) | Pc |
| Point group | m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | P4S6 |
| Stoichiometry | A2B3 |
| Number of atoms | 10 |
| Unit cell area [Å2] | 35.508 |
| Thickness [Å] | 4.709 |
| P4S6 (2P2S3-4) | |
|---|---|
| Heat of formation [eV/atom] | -0.07 |
| Energy above convex hull [eV/atom] | 0.10 |
| 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 |
| DVB [eV] | xx | yy | xy |
| Γ | 1.50 | 0.49 | 0.01 |
| Y | 1.81 | 0.88 | -0.12 |
| H | -0.71 | 1.07 | 0.67 |
| C | -1.32 | -0.35 | -0.62 |
| H1 | -0.90 | 1.35 | 0.37 |
| X | -0.71 | 1.30 | 0.71 |
| kVBM | 0.87 | 0.09 | 0.17 |
| xx | yy | xy | |
| Band gap [eV] | -1.50 | -2.44 | 0.09 |
| DCB [eV] | xx | yy | xy |
| Γ | -0.64 | -2.35 | 0.27 |
| Y | -0.93 | -0.37 | -1.04 |
| H | -2.83 | -0.69 | -0.67 |
| C | -2.79 | -1.13 | -0.45 |
| H1 | -2.98 | -0.32 | -0.65 |
| X | -3.27 | -0.53 | -0.69 |
| kCBM | -0.64 | -2.35 | 0.27 |
| Cij (N/m) | xx | yy | xy |
| xx | 37.41 | -3.12 | 1.85 |
| yy | -2.27 | 11.75 | 0.67 |
| xy | 0.51 | -1.26 | 7.49 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 7.72 N/m |
| Eigenvalue 1 | 11.21 N/m |
| Eigenvalue 2 | 37.72 N/m |
| cij [e/Å] | xx | yy | xy |
| x | 0.10 | -0.06 | -0.03 |
| y | -0.06 | -0.08 | -0.04 |
| z | -0.00 | -0.00 | 0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | -0.23 | 0.12 | 0.00 |
| y | -0.06 | -0.01 | -0.06 |
| z | -0.00 | -0.00 | 0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.793 |
| Direct band gap (PBE) | 1.842 |
| Valence band maximum wrt. vacuum (PBE) | -5.850 |
| Conduction band minimum wrt. vacuum (PBE) | -4.057 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.696 |
| Direct band gap (HSE06) | 2.715 |
| Valence band maximum wrt. vacuum (HSE06) | -6.386 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.690 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 1.04 m0 |
| Max eff. mass | 2.08 m0 |
| DOS eff. mass | 1.47 m0 |
| Crystal coordinates | [0.218, -0.231] |
| Warping parameter | -0.000 |
| Barrier height | > 6.9 meV |
| Distance to barrier | > 0.012 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.38 m0 |
| Max eff. mass | 0.80 m0 |
| DOS eff. mass | 0.59 m0 |
| Crystal coordinates | [0.001, -0.001] |
| Warping parameter | 0.003 |
| Barrier height | > 25.9 meV |
| Distance to barrier | > 0.012 Å-1 |
| ZPij | ux | uy | uz |
| Px | 1.83 | -0.42 | 0.48 |
| Py | 0.76 | 2.62 | 1.16 |
| Pz | 0.08 | 0.22 | 0.26 |
| ZPij | ux | uy | uz |
| Px | 2.21 | 0.60 | -0.23 |
| Py | -0.71 | 0.89 | 1.24 |
| Pz | -0.08 | 0.04 | 0.39 |
| ZSij | ux | uy | uz |
| Px | -0.66 | -0.18 | 0.22 |
| Py | -0.01 | -1.02 | -1.85 |
| Pz | 0.02 | -0.02 | -0.43 |
| ZSij | ux | uy | uz |
| Px | -1.65 | -0.89 | -0.11 |
| Py | -0.56 | -1.36 | -0.61 |
| Pz | 0.04 | -0.08 | -0.13 |
| ZSij | ux | uy | uz |
| Px | -1.73 | 0.89 | -0.31 |
| Py | 0.52 | -1.13 | 0.30 |
| Pz | -0.08 | -0.03 | -0.08 |
| ZPij | ux | uy | uz |
| Px | 1.83 | -0.42 | -0.48 |
| Py | 0.76 | 2.62 | -1.16 |
| Pz | -0.08 | -0.22 | 0.26 |
| ZPij | ux | uy | uz |
| Px | 2.21 | 0.60 | 0.23 |
| Py | -0.71 | 0.89 | -1.24 |
| Pz | 0.08 | -0.04 | 0.39 |
| ZSij | ux | uy | uz |
| Px | -0.66 | -0.18 | -0.22 |
| Py | -0.01 | -1.02 | 1.85 |
| Pz | -0.02 | 0.02 | -0.43 |
| ZSij | ux | uy | uz |
| Px | -1.65 | -0.89 | 0.11 |
| Py | -0.56 | -1.36 | 0.61 |
| Pz | -0.04 | 0.08 | -0.13 |
| ZSij | ux | uy | uz |
| Px | -1.73 | 0.89 | 0.31 |
| Py | 0.52 | -1.13 | -0.30 |
| Pz | 0.08 | 0.03 | -0.08 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | P | 0.78 |
| 1 | P | 0.78 |
| 2 | P | 0.77 |
| 3 | P | 0.77 |
| 4 | S | -0.54 |
| 5 | S | -0.54 |
| 6 | S | -0.51 |
| 7 | S | -0.51 |
| 8 | S | -0.50 |
| 9 | S | -0.50 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 3.639 |
| Interband polarizability (y) [Å] | 2.726 |
| Interband polarizability (z) [Å] | 0.437 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 1.12 |
| Phonons only (y) | 1.27 |
| Phonons only (z) | 0.03 |
| Total (phonons + electrons) (x) | 4.75 |
| Total (phonons + electrons) (y) | 4.00 |
| Total (phonons + electrons) (z) | 0.46 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2P2S3-4 |
| Number of atoms | 10 |
| Number of species | 2 |
| Formula | P4S6 |
| Reduced formula | P2S3 |
| Stoichiometry | A2B3 |
| Unit cell area [Å2] | 35.508 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/A2B3/P2S3/P4S6-b777d7fdde14 |
| Old uid | P4S6-15eab22a3053 |
| Space group (bulk in AA-stacking) | Pc |
| Space group number (bulk in AA-stacking) | 7 |
| Point group | m |
| Inversion symmetry | No |
| Layer group number | 5 |
| Layer group | p11a |
| 2D Bravais type | Oblique (mp) |
| Thickness [Å] | 4.709 |
| Structure origin | Lyngby22_LDP |
| Band gap (PBE) [eV] | 1.793 |
| Direct band gap (PBE) [eV] | 1.842 |
| gap_dir_nosoc | 1.844 |
| Vacuum level [eV] | 1.762 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.954 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.850 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.057 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.696 |
| Direct band gap (HSE06) [eV] | 2.715 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.038 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.386 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.690 |
| Interband polarizability (x) [Å] | 3.639 |
| Interband polarizability (y) [Å] | 2.726 |
| Interband polarizability (z) [Å] | 0.437 |
| Static polarizability (phonons) (x) [Å] | 1.116 |
| Static polarizability (phonons + electrons) (x) [Å] | 4.754 |
| Static polarizability (phonons) (y) [Å] | 1.271 |
| Static polarizability (phonons + electrons) (y) [Å] | 3.997 |
| Static polarizability (phonons) (z) [Å] | 0.028 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.465 |
| Energy [eV] | -46.600 |
| 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] | 0.096 |
| Heat of formation [eV/atom] | -0.067 |
