Structure info | |
---|---|
Layer group | pmmn |
Layer group number | 46 |
Structure origin | Wang23 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.080 |
Heat of formation [eV/atom] | -1.287 |
Dynamically stable | Yes |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.251 |
Band gap (HSE06) [eV] | 1.131 |
Symmetries | |
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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 | Zr2Se4 |
Stoichiometry | AB2 |
Number of atoms | 6 |
Unit cell area [Å2] | 25.636 |
Thickness [Å] | 3.107 |
Zr2Se4 (2ZrSe2-1) | |
---|---|
Heat of formation [eV/atom] | -1.29 |
Energy above convex hull [eV/atom] | 0.08 |
Monolayers from C2DB | |
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Zr7Se12 (1Zr7Se12-1) | -1.38 eV/atom |
ZrSe2 (1ZrSe2-1) | -1.37 eV/atom |
Zr8Se12 (4Zr2Se3-1) | -1.35 eV/atom |
Zr9Se12 (3Zr3Se4-1) | -1.30 eV/atom |
Zr2Se4, (2ZrSe2-1) | -1.29 eV/atom |
ZrSe2 (1ZrSe2-2) | -1.22 eV/atom |
Zr2Se6 (2ZrSe3-1) | -1.08 eV/atom |
Se2Zr3 (1Se2Zr3-1) | -1.07 eV/atom |
ZrSe2 (1ZrSe2-3) | -1.05 eV/atom |
Se2Zr2 (2SeZr-1) | -0.91 eV/atom |
Se2Zr2 (2SeZr-2) | -0.85 eV/atom |
Se2Zr2 (2SeZr-3) | -0.83 eV/atom |
Zr2Se10 (2ZrSe5-1) | -0.73 eV/atom |
Se2Zr2 (2SeZr-4) | -0.73 eV/atom |
Se2Zr2 (2SeZr-5) | -0.70 eV/atom |
Se2 (2Se-1) | 0.21 eV/atom |
Se2 (2Se-2) | 0.29 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
Cij (N/m) | xx | yy | xy |
xx | 69.98 | 2.34 | 0.00 |
yy | 1.95 | 53.85 | 0.00 |
xy | 0.00 | 0.00 | 6.83 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 6.83 N/m |
Eigenvalue 1 | 53.57 N/m |
Eigenvalue 2 | 70.26 N/m |
Key values [eV] | |
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Band gap (PBE) | 0.251 |
Direct band gap (PBE) | 0.434 |
Valence band maximum wrt. vacuum (PBE) | -5.229 |
Conduction band minimum wrt. vacuum (PBE) | -4.978 |
Key values [eV] | |
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Band gap (HSE06) | 1.131 |
Direct band gap (HSE06) | 1.343 |
Valence band maximum wrt. vacuum (HSE06) | -5.635 |
Conduction band minimum wrt. vacuum (HSE06) | -4.504 |
ZSeij | ux | uy | uz |
Px | -4.80 | -0.00 | -0.60 |
Py | 0.00 | -1.81 | 0.00 |
Pz | -0.03 | 0.00 | -0.16 |
ZSeij | ux | uy | uz |
Px | -4.80 | 0.00 | 0.60 |
Py | -0.00 | -1.81 | 0.00 |
Pz | 0.03 | 0.00 | -0.16 |
ZZrij | ux | uy | uz |
Px | 9.59 | 0.00 | -0.00 |
Py | -0.00 | 3.62 | -0.00 |
Pz | 0.00 | -0.00 | 0.32 |
ZSeij | ux | uy | uz |
Px | -4.80 | -0.00 | -0.60 |
Py | 0.00 | -1.81 | 0.00 |
Pz | -0.03 | 0.00 | -0.16 |
ZSeij | ux | uy | uz |
Px | -4.80 | 0.00 | 0.60 |
Py | -0.00 | -1.81 | 0.00 |
Pz | 0.03 | 0.00 | -0.16 |
ZZrij | ux | uy | uz |
Px | 9.59 | 0.00 | -0.00 |
Py | -0.00 | 3.62 | -0.00 |
Pz | 0.00 | -0.00 | 0.32 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Se | -0.93 |
1 | Se | -0.92 |
2 | Se | -0.93 |
3 | Se | -0.92 |
4 | Zr | 1.85 |
5 | Zr | 1.85 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 10.402 |
Interband polarizability (y) [Å] | 3.350 |
Interband polarizability (z) [Å] | 0.380 |
Miscellaneous details | |
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Unique ID | 2ZrSe2-1 |
Number of atoms | 6 |
Number of species | 2 |
Formula | Zr2Se4 |
Reduced formula | ZrSe2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 25.636 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/ZrSe2/Zr2Se4-afca4ce7b7f3 |
Old uid | Zr2Se4-fdeece8ac588 |
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] | 3.107 |
Structure origin | Wang23 |
Band gap (PBE) [eV] | 0.251 |
Direct band gap (PBE) [eV] | 0.434 |
gap_dir_nosoc | 0.441 |
Vacuum level [eV] | 3.719 |
Miscellaneous details | |
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Fermi level wrt. vacuum (PBE) [eV] | -5.103 |
Valence band maximum wrt. vacuum (PBE) [eV] | -5.229 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -4.978 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 1.131 |
Direct band gap (HSE06) [eV] | 1.343 |
Fermi level wrt. vacuum (HSE) [eV] | -5.069 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -5.635 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.504 |
Interband polarizability (x) [Å] | 10.402 |
Interband polarizability (y) [Å] | 3.350 |
Interband polarizability (z) [Å] | 0.380 |
Energy [eV] | -36.461 |
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 |
topology | Not checked |
Energy above convex hull [eV/atom] | 0.080 |
Heat of formation [eV/atom] | -1.287 |