Structure info | |
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Layer group | c2/m11 |
Layer group number | 18 |
Structure origin | Wang23 |
Stability | |
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Energy above convex hull [eV/atom] | 0.000 |
Heat of formation [eV/atom] | -1.240 |
Dynamically stable | Yes |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 1.575 |
Band gap (HSE06) [eV] | 2.730 |
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 | Zr2Br4S4 |
Stoichiometry | AB2C2 |
Number of atoms | 10 |
Unit cell area [Å2] | 41.698 |
Thickness [Å] | 3.982 |
Zr2Br4S4 (2ZrBr2S2-1) | |
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Heat of formation [eV/atom] | -1.24 |
Energy above convex hull [eV/atom] | 0.00 |
Monolayers from C2DB | |
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Br2S2Zr2 (2BrSZr-1) | -1.59 eV/atom |
ZrS2 (1ZrS2-1) | -1.59 eV/atom |
Zr2S4 (2ZrS2-1) | -1.52 eV/atom |
Br4S4Zr4 (4BrSZr-1) | -1.45 eV/atom |
SBr2Zr2 (1SBr2Zr2-1) | -1.42 eV/atom |
Zr2S4 (2ZrS2-2) | -1.40 eV/atom |
Br2Zr2S3 (1Br2Zr2S3-1) | -1.40 eV/atom |
ZrS2 (1ZrS2-2) | -1.40 eV/atom |
Zr2Br6 (2ZrBr3-1) | -1.36 eV/atom |
Zr2Br4 (2ZrBr2-1) | -1.34 eV/atom |
ZrBr2 (1ZrBr2-1) | -1.34 eV/atom |
Zr2Br6 (2ZrBr3-2) | -1.33 eV/atom |
ZrS2 (1ZrS2-3) | -1.28 eV/atom |
Zr2S6 (2ZrS3-1) | -1.25 eV/atom |
S2Zr3 (1S2Zr3-1) | -1.24 eV/atom |
Zr2Br4S4, (2ZrBr2S2-1) | -1.24 eV/atom |
ZrBr2 (1ZrBr2-2) | -1.23 eV/atom |
S2Zr2 (2SZr-1) | -1.15 eV/atom |
Br2Zr2 (2BrZr-1) | -1.04 eV/atom |
S2Zr2 (2SZr-2) | -1.03 eV/atom |
Br2Zr2 (2BrZr-2) | -0.97 eV/atom |
S2Zr2 (2SZr-3) | -0.96 eV/atom |
S2Zr2 (2SZr-4) | -0.93 eV/atom |
S2Zr2 (2SZr-5) | -0.91 eV/atom |
Br16Zr18 (2Br8Zr9-1) | -0.88 eV/atom |
ZrBr2 (1ZrBr2-3) | -0.88 eV/atom |
Br12Zr13 (1Br12Zr13-1) | -0.81 eV/atom |
Zr2S10 (2ZrS5-1) | -0.70 eV/atom |
Br2Zr2 (2BrZr-3) | -0.58 eV/atom |
Br2Zr2 (2BrZr-4) | -0.34 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 | 29.93 | 12.56 | -0.27 |
yy | 12.78 | 43.25 | -0.08 |
xy | -0.00 | 0.00 | 28.54 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 22.28 N/m |
Eigenvalue 1 | 28.54 N/m |
Eigenvalue 2 | 50.90 N/m |
Key values [eV] | |
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Band gap (PBE) | 1.575 |
Direct band gap (PBE) | 1.620 |
Valence band maximum wrt. vacuum (PBE) | -6.193 |
Conduction band minimum wrt. vacuum (PBE) | -4.619 |
Key values [eV] | |
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Band gap (HSE06) | 2.730 |
Direct band gap (HSE06) | 2.774 |
Valence band maximum wrt. vacuum (HSE06) | -6.741 |
Conduction band minimum wrt. vacuum (HSE06) | -4.011 |
ZSij | ux | uy | uz |
Px | -0.15 | 0.00 | -0.15 |
Py | 0.00 | -1.09 | 0.00 |
Pz | 0.03 | -0.00 | -0.19 |
ZSij | ux | uy | uz |
Px | -0.54 | 0.00 | -0.16 |
Py | -0.00 | -1.04 | -0.00 |
Pz | -0.15 | -0.00 | -0.03 |
ZBrij | ux | uy | uz |
Px | -1.35 | 0.81 | -0.08 |
Py | 0.77 | -1.32 | 0.32 |
Pz | 0.00 | 0.06 | -0.21 |
ZBrij | ux | uy | uz |
Px | -1.36 | -0.81 | -0.08 |
Py | -0.77 | -1.32 | -0.32 |
Pz | 0.00 | -0.06 | -0.21 |
ZZrij | ux | uy | uz |
Px | 3.41 | -0.00 | 0.48 |
Py | 0.00 | 4.78 | 0.00 |
Pz | 0.11 | 0.00 | 0.64 |
ZSij | ux | uy | uz |
Px | -0.15 | 0.00 | -0.15 |
Py | 0.00 | -1.09 | 0.00 |
Pz | 0.03 | -0.00 | -0.19 |
ZSij | ux | uy | uz |
Px | -0.54 | 0.00 | -0.16 |
Py | -0.00 | -1.04 | -0.00 |
Pz | -0.15 | -0.00 | -0.03 |
ZBrij | ux | uy | uz |
Px | -1.35 | 0.81 | -0.08 |
Py | 0.77 | -1.32 | 0.32 |
Pz | 0.00 | 0.06 | -0.21 |
ZBrij | ux | uy | uz |
Px | -1.36 | -0.81 | -0.08 |
Py | -0.77 | -1.32 | -0.32 |
Pz | 0.00 | -0.06 | -0.21 |
ZZrij | ux | uy | uz |
Px | 3.41 | -0.00 | 0.48 |
Py | 0.00 | 4.78 | 0.00 |
Pz | 0.11 | 0.00 | 0.64 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | S | -0.43 |
1 | S | -0.43 |
2 | S | -0.44 |
3 | S | -0.44 |
4 | Br | -0.57 |
5 | Br | -0.57 |
6 | Br | -0.57 |
7 | Br | -0.57 |
8 | Zr | 2.01 |
9 | Zr | 2.01 |
Miscellaneous details | |
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Unique ID | 2ZrBr2S2-1 |
Number of atoms | 10 |
Number of species | 3 |
Formula | Zr2Br4S4 |
Reduced formula | ZrBr2S2 |
Stoichiometry | AB2C2 |
Unit cell area [Å2] | 41.698 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2C2/ZrBr2S2/Zr2Br4S4-b740aee04bc8 |
Old uid | Zr2Br4S4-b391a8be9c85 |
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] | 3.982 |
Structure origin | Wang23 |
Band gap (PBE) [eV] | 1.575 |
Direct band gap (PBE) [eV] | 1.620 |
Miscellaneous details | |
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gap_dir_nosoc | 1.627 |
Vacuum level [eV] | 3.153 |
Fermi level wrt. vacuum (PBE) [eV] | -5.406 |
Valence band maximum wrt. vacuum (PBE) [eV] | -6.193 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -4.619 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 2.730 |
Direct band gap (HSE06) [eV] | 2.774 |
Fermi level wrt. vacuum (HSE) [eV] | -5.376 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -6.741 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.011 |
Energy [eV] | -49.854 |
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] | -1.240 |