Structure info | |
---|---|
Layer group | pmmn |
Layer group number | 46 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.094 |
Heat of formation [eV/atom] | -0.215 |
Dynamically stable | No |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Rectangular (op) |
Layer group number | 46 |
Layer group | pmmn |
Space group number (bulk in AA-stacking) | 59 |
Space group (bulk in AA-stacking) | Pmmn |
Point group | mmm |
Inversion symmetry | Yes |
Structure data | |
---|---|
Formula | I2Pt2S2 |
Stoichiometry | ABC |
Number of atoms | 6 |
Unit cell area [Å2] | 19.054 |
Thickness [Å] | 5.848 |
I2Pt2S2 (2IPtS-1) | |
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Heat of formation [eV/atom] | -0.21 |
Energy above convex hull [eV/atom] | 0.09 |
Monolayers from C2DB | |
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PtS2 (1PtS2-1) | -0.39 eV/atom |
Pt2S4 (2PtS2-1) | -0.34 eV/atom |
I2Pt2S2, (2IPtS-1) | -0.21 eV/atom |
Pt4I8 (4PtI2-1) | -0.17 eV/atom |
Pt2S2 (2PtS-1) | -0.15 eV/atom |
Pt2S2 (2PtS-2) | -0.13 eV/atom |
Pt2I4 (2PtI2-1) | -0.13 eV/atom |
I2Pt2 (2IPt-1) | -0.10 eV/atom |
Pt2I6 (2PtI3-1) | -0.09 eV/atom |
Pt2S2 (2PtS-3) | -0.07 eV/atom |
Pt2S8 (2PtS4-1) | -0.05 eV/atom |
Pt2S8 (2PtS4-2) | -0.02 eV/atom |
Pt2S2 (2PtS-4) | 0.03 eV/atom |
Pt2S2 (2PtS-5) | 0.03 eV/atom |
Pt2S2 (2PtS-6) | 0.08 eV/atom |
PtI2 (1PtI2-1) | 0.10 eV/atom |
Pt2I6 (2PtI3-2) | 0.14 eV/atom |
I2Pt2 (2IPt-2) | 0.15 eV/atom |
PtI2 (1PtI2-2) | 0.15 eV/atom |
PtS2 (1PtS2-2) | 0.20 eV/atom |
PtS2 (1PtS2-3) | 0.20 eV/atom |
I2Pt2 (2IPt-3) | 0.32 eV/atom |
PtI2 (1PtI2-3) | 0.34 eV/atom |
I2Pt2 (2IPt-4) | 0.36 eV/atom |
S2 (2S-1) | 0.45 eV/atom |
S2 (2S-2) | 0.62 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -0.51 |
Cij (N/m) | xx | yy | xy |
xx | 54.74 | 16.89 | -0.00 |
yy | 16.33 | 76.06 | -0.00 |
xy | 0.00 | 0.00 | 26.78 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 26.78 N/m |
Eigenvalue 1 | 45.66 N/m |
Eigenvalue 2 | 85.13 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -4.313 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Pt | 0.23 |
1 | Pt | 0.23 |
2 | S | -0.19 |
3 | S | -0.19 |
4 | I | -0.04 |
5 | I | -0.04 |
Properties | |
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Interband polarizability (x) [Å] | 16.046 |
Interband polarizability (y) [Å] | 10.261 |
Interband polarizability (z) [Å] | 0.699 |
Plasma frequency (x) [eV Å0.5] | 2.201 |
Plasma frequency (y) [eV Å0.5] | 12.537 |
Miscellaneous details | |
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Unique ID | 2IPtS-1 |
Number of atoms | 6 |
Number of species | 3 |
Formula | I2Pt2S2 |
Reduced formula | IPtS |
Stoichiometry | ABC |
Unit cell area [Å2] | 19.054 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/ABC/IPtS/I2Pt2S2-f339d226a1f9 |
Old uid | I2Pt2S2-f339d226a1f9 |
Space group (bulk in AA-stacking) | Pmmn |
Space group number (bulk in AA-stacking) | 59 |
Point group | mmm |
Inversion symmetry | Yes |
Layer group number | 46 |
Layer group | pmmn |
2D Bravais type | Rectangular (op) |
Thickness [Å] | 5.848 |
Structure origin | original03-18 |
Band gap (PBE) [eV] | 0.000 |
Miscellaneous details | |
---|---|
Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 3.944 |
Fermi level wrt. vacuum (PBE) [eV] | -4.313 |
minhessianeig | -0.512 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 16.046 |
Interband polarizability (y) [Å] | 10.261 |
Interband polarizability (z) [Å] | 0.699 |
Plasma frequency (x) [eV Å0.5] | 2.201 |
Plasma frequency (y) [eV Å0.5] | 12.537 |
Energy [eV] | -25.110 |
Magnetic | No |
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] | 0.094 |
Heat of formation [eV/atom] | -0.215 |