Structure info | |
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Layer group | c2/m11 |
Layer group number | 18 |
Structure origin | Wang23 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.000 |
Heat of formation [eV/atom] | -1.001 |
Dynamically stable | Yes |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 1.386 |
Band gap (HSE06) [eV] | 2.514 |
Symmetries | |
---|---|
2D Bravais type | Centered rectangular (oc) |
Layer group number | 18 |
Layer group | c2/m11 |
Space group number (bulk in AA-stacking) | 12 |
Space group (bulk in AA-stacking) | C2/m |
Point group | 2/m |
Inversion symmetry | Yes |
Structure data | |
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Formula | Zr2I4S4 |
Stoichiometry | AB2C2 |
Number of atoms | 10 |
Unit cell area [Å2] | 46.160 |
Thickness [Å] | 3.993 |
Zr2I4S4 (2ZrI2S2-1) | |
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Heat of formation [eV/atom] | -1.00 |
Energy above convex hull [eV/atom] | 0.00 |
Monolayers from C2DB | |
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ZrS2 (1ZrS2-1) | -1.59 eV/atom |
Zr2S4 (2ZrS2-1) | -1.52 eV/atom |
Zr2S4 (2ZrS2-2) | -1.40 eV/atom |
ZrS2 (1ZrS2-2) | -1.40 eV/atom |
I2S2Zr2 (2ISZr-1) | -1.38 eV/atom |
ZrS2 (1ZrS2-3) | -1.28 eV/atom |
IZr2S3 (1IZr2S3-1) | -1.27 eV/atom |
Zr2S6 (2ZrS3-1) | -1.25 eV/atom |
I4S4Zr4 (4ISZr-1) | -1.24 eV/atom |
S2Zr3 (1S2Zr3-1) | -1.24 eV/atom |
S2Zr2 (2SZr-1) | -1.15 eV/atom |
S2Zr2 (2SZr-2) | -1.03 eV/atom |
Zr2I4S4, (2ZrI2S2-1) | -1.00 eV/atom |
S2Zr2 (2SZr-3) | -0.96 eV/atom |
SI2Zr2 (1SI2Zr2-1) | -0.94 eV/atom |
S2Zr2 (2SZr-4) | -0.93 eV/atom |
S2Zr2 (2SZr-5) | -0.91 eV/atom |
Zr2I4 (2ZrI2-1) | -0.91 eV/atom |
Zr2I6 (2ZrI3-1) | -0.90 eV/atom |
ZrI2 (1ZrI2-1) | -0.88 eV/atom |
Zr2I6 (2ZrI3-2) | -0.86 eV/atom |
ZrI2 (1ZrI2-2) | -0.77 eV/atom |
Zr2S10 (2ZrS5-1) | -0.70 eV/atom |
I2Zr2 (2IZr-1) | -0.54 eV/atom |
ZrI2 (1ZrI2-3) | -0.42 eV/atom |
I2Zr2 (2IZr-2) | -0.39 eV/atom |
I2Zr2 (2IZr-3) | -0.09 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 | 25.48 | 10.24 | 0.18 |
yy | 10.85 | 35.05 | 0.13 |
xy | 0.00 | -0.00 | 24.08 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 18.69 N/m |
Eigenvalue 1 | 24.08 N/m |
Eigenvalue 2 | 41.84 N/m |
Key values [eV] | |
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Band gap (PBE) | 1.386 |
Direct band gap (PBE) | 1.398 |
Valence band maximum wrt. vacuum (PBE) | -6.003 |
Conduction band minimum wrt. vacuum (PBE) | -4.617 |
Key values [eV] | |
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Band gap (HSE06) | 2.514 |
Direct band gap (HSE06) | 2.514 |
Valence band maximum wrt. vacuum (HSE06) | -6.564 |
Conduction band minimum wrt. vacuum (HSE06) | -4.050 |
ZIij | ux | uy | uz |
Px | -1.26 | 0.79 | -0.14 |
Py | 0.62 | -1.23 | 0.37 |
Pz | -0.00 | 0.07 | -0.18 |
ZIij | ux | uy | uz |
Px | -1.27 | -0.79 | -0.14 |
Py | -0.62 | -1.23 | -0.37 |
Pz | -0.00 | -0.07 | -0.18 |
ZSij | ux | uy | uz |
Px | -0.05 | -0.00 | -0.06 |
Py | -0.00 | -1.21 | -0.00 |
Pz | 0.04 | -0.00 | -0.19 |
ZSij | ux | uy | uz |
Px | -0.70 | 0.00 | -0.16 |
Py | 0.00 | -1.13 | 0.00 |
Pz | -0.14 | 0.00 | -0.01 |
ZZrij | ux | uy | uz |
Px | 3.28 | -0.00 | 0.50 |
Py | -0.00 | 4.81 | -0.00 |
Pz | 0.10 | -0.00 | 0.55 |
ZIij | ux | uy | uz |
Px | -1.26 | 0.79 | -0.14 |
Py | 0.62 | -1.23 | 0.37 |
Pz | -0.00 | 0.07 | -0.18 |
ZIij | ux | uy | uz |
Px | -1.27 | -0.79 | -0.14 |
Py | -0.62 | -1.23 | -0.37 |
Pz | -0.00 | -0.07 | -0.18 |
ZSij | ux | uy | uz |
Px | -0.05 | -0.00 | -0.06 |
Py | -0.00 | -1.21 | -0.00 |
Pz | 0.04 | -0.00 | -0.19 |
ZSij | ux | uy | uz |
Px | -0.70 | 0.00 | -0.16 |
Py | 0.00 | -1.13 | 0.00 |
Pz | -0.14 | 0.00 | -0.01 |
ZZrij | ux | uy | uz |
Px | 3.28 | -0.00 | 0.50 |
Py | -0.00 | 4.81 | 0.00 |
Pz | 0.10 | -0.00 | 0.55 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | I | -0.49 |
1 | I | -0.49 |
2 | I | -0.49 |
3 | I | -0.49 |
4 | S | -0.45 |
5 | S | -0.45 |
6 | S | -0.45 |
7 | S | -0.45 |
8 | Zr | 1.89 |
9 | Zr | 1.89 |
Properties | |
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Interband polarizability (x) [Å] | 2.481 |
Interband polarizability (y) [Å] | 2.784 |
Interband polarizability (z) [Å] | 0.406 |
Static polarizability [Å] | |
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Phonons only (x) | 1.22 |
Phonons only (y) | 1.68 |
Phonons only (z) | 0.02 |
Total (phonons + electrons) (x) | 3.70 |
Total (phonons + electrons) (y) | 4.47 |
Total (phonons + electrons) (z) | 0.42 |
Miscellaneous details | |
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Unique ID | 2ZrI2S2-1 |
Number of atoms | 10 |
Number of species | 3 |
Formula | Zr2I4S4 |
Reduced formula | ZrI2S2 |
Stoichiometry | AB2C2 |
Unit cell area [Å2] | 46.160 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2C2/ZrI2S2/Zr2I4S4-da9ec26f3f73 |
Old uid | Zr2I4S4-3a3abc812795 |
Space group (bulk in AA-stacking) | C2/m |
Space group number (bulk in AA-stacking) | 12 |
Point group | 2/m |
Inversion symmetry | Yes |
Layer group number | 18 |
Layer group | c2/m11 |
2D Bravais type | Centered rectangular (oc) |
Thickness [Å] | 3.993 |
Structure origin | Wang23 |
Band gap (PBE) [eV] | 1.386 |
Direct band gap (PBE) [eV] | 1.398 |
gap_dir_nosoc | 1.513 |
Vacuum level [eV] | 3.354 |
Fermi level wrt. vacuum (PBE) [eV] | -5.310 |
Valence band maximum wrt. vacuum (PBE) [eV] | -6.003 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -4.617 |
Miscellaneous details | |
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minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 2.514 |
Direct band gap (HSE06) [eV] | 2.514 |
Fermi level wrt. vacuum (HSE) [eV] | -5.307 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -6.564 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.050 |
Interband polarizability (x) [Å] | 2.481 |
Interband polarizability (y) [Å] | 2.784 |
Interband polarizability (z) [Å] | 0.406 |
Static polarizability (phonons) (x) [Å] | 1.224 |
Static polarizability (phonons + electrons) (x) [Å] | 3.705 |
Static polarizability (phonons) (y) [Å] | 1.683 |
Static polarizability (phonons + electrons) (y) [Å] | 4.467 |
Static polarizability (phonons) (z) [Å] | 0.016 |
Static polarizability (phonons + electrons) (z) [Å] | 0.421 |
Energy [eV] | -47.046 |
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] | -1.001 |