Structure info | |
---|---|
Layer group | p-6m2 |
Layer group number | 78 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.484 |
Heat of formation [eV/atom] | -0.726 |
Dynamically stable | Yes |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 0.059 |
Band gap (HSE06) [eV] | 0.355 |
Symmetries | |
---|---|
2D Bravais type | Hexagonal (hp) |
Layer group number | 78 |
Layer group | p-6m2 |
Space group number (bulk in AA-stacking) | 187 |
Space group (bulk in AA-stacking) | P-6m2 |
Point group | -6m2 |
Inversion symmetry | No |
Structure data | |
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Formula | Se2Zr2 |
Stoichiometry | AB |
Number of atoms | 4 |
Unit cell area [Å2] | 11.197 |
Thickness [Å] | 5.971 |
Se2Zr2 (2SeZr-4) | |
---|---|
Heat of formation [eV/atom] | -0.73 |
Energy above convex hull [eV/atom] | 0.48 |
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 |
DVB [eV] | xx | yy | xy |
Γ | 6.41 | 6.35 | -0.03 |
M | 0.91 | 3.33 | -2.09 |
K | 3.70 | 3.66 | -0.02 |
kVBM | 6.41 | 6.35 | -0.03 |
xx | yy | xy | |
Band gap [eV] | -4.89 | -4.64 | 0.18 |
DCB [eV] | xx | yy | xy |
Γ | -0.80 | -0.81 | -0.01 |
M | 1.81 | 5.24 | -2.91 |
K | -2.49 | -2.50 | -0.01 |
kCBM | 1.53 | 1.71 | 0.15 |
Cij (N/m) | xx | yy | xy |
xx | 74.92 | 11.32 | 0.24 |
yy | 10.81 | 75.05 | 0.25 |
xy | 0.00 | 0.00 | 64.90 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 63.92 N/m |
Eigenvalue 1 | 64.90 N/m |
Eigenvalue 2 | 86.05 N/m |
cij [e/Å] | xx | yy | xy |
x | 0.01 | 0.01 | -0.41 |
y | -0.41 | 0.41 | 0.00 |
z | 0.00 | 0.00 | 0.00 |
cijclamped [e/Å] | xx | yy | xy |
x | 0.00 | 0.00 | -0.42 |
y | -0.42 | 0.42 | 0.00 |
z | 0.00 | 0.00 | 0.00 |
Key values [eV] | |
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Band gap (PBE) | 0.059 |
Direct band gap (PBE) | 0.562 |
Valence band maximum wrt. vacuum (PBE) | -4.842 |
Conduction band minimum wrt. vacuum (PBE) | -4.783 |
Key values [eV] | |
---|---|
Band gap (HSE06) | 0.355 |
Direct band gap (HSE06) | 0.851 |
Valence band maximum wrt. vacuum (HSE06) | -4.806 |
Conduction band minimum wrt. vacuum (HSE06) | -4.451 |
Property (VBM) | Value |
---|---|
Min eff. mass | 1.96 m0 |
Max eff. mass | 1.99 m0 |
DOS eff. mass | 1.97 m0 |
Crystal coordinates | [0.000, 0.000] |
Warping parameter | -0.000 |
Barrier height | > 32.1 meV |
Distance to barrier | > 0.0201 Å-1 |
Property (CBM) | Value |
---|---|
Min eff. mass | 0.37 m0 |
Max eff. mass | 0.68 m0 |
DOS eff. mass | 0.51 m0 |
Crystal coordinates | [0.160, 0.160] |
Warping parameter | 0.000 |
Barrier height | > 77.6 meV |
Distance to barrier | > 0.0202 Å-1 |
ZZrij | ux | uy | uz |
Px | 0.06 | 0.00 | -0.02 |
Py | 0.00 | 0.06 | 0.01 |
Pz | -0.00 | 0.00 | 0.15 |
ZSeij | ux | uy | uz |
Px | -0.06 | -0.00 | 0.01 |
Py | -0.00 | -0.06 | -0.01 |
Pz | -0.00 | 0.00 | -0.15 |
ZZrij | ux | uy | uz |
Px | 0.06 | 0.00 | 0.02 |
Py | -0.00 | 0.06 | -0.01 |
Pz | -0.00 | -0.00 | 0.15 |
ZSeij | ux | uy | uz |
Px | -0.06 | -0.00 | -0.01 |
Py | 0.00 | -0.06 | 0.01 |
Pz | 0.00 | -0.00 | -0.15 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Zr | 0.90 |
1 | Zr | 0.95 |
2 | Se | -0.92 |
3 | Se | -0.92 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 19.612 |
Interband polarizability (y) [Å] | 19.612 |
Interband polarizability (z) [Å] | 0.614 |
Plasma frequency (x) [eV Å0.5] | 0.000 |
Plasma frequency (y) [eV Å0.5] | 0.000 |
Static polarizability [Å] | |
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Phonons only (x) | 0.00 |
Phonons only (y) | 0.00 |
Phonons only (z) | 0.01 |
Total (phonons + electrons) (x) | 19.61 |
Total (phonons + electrons) (y) | 19.61 |
Total (phonons + electrons) (z) | 0.62 |
Exciton binding energy (BSE) [eV] | 0.43 |
Element | Relations |
---|---|
yyy | yyy=-xxy=-yxx=-xyx |
Others | 0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz |
Element | Relations |
---|---|
yyy | yyy=-xyx=-yxx=-xxy |
Others | 0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz |
Mode | Frequency (1/cm) | Degeneracy |
---|---|---|
Mode 1 | 0. | 3 |
Mode 2 | 21.8 | 2 |
Mode 3 | 108.8 | 1 |
Mode 4 | 171.3 | 2 |
Mode 5 | 183.6 | 2 |
Mode 6 | 257.6 | 1 |
Mode 7 | 276.6 | 1 |
Miscellaneous details | |
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Unique ID | 2SeZr-4 |
Number of atoms | 4 |
Number of species | 2 |
Formula | Se2Zr2 |
Reduced formula | SeZr |
Stoichiometry | AB |
Unit cell area [Å2] | 11.197 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/SeZr/Se2Zr2-f89b20d72c95 |
Old uid | Se2Zr2-f89b20d72c95 |
Space group (bulk in AA-stacking) | P-6m2 |
Space group number (bulk in AA-stacking) | 187 |
Point group | -6m2 |
Inversion symmetry | No |
Layer group number | 78 |
Layer group | p-6m2 |
2D Bravais type | Hexagonal (hp) |
Thickness [Å] | 5.971 |
Structure origin | original03-18 |
Band gap (PBE) [eV] | 0.059 |
Direct band gap (PBE) [eV] | 0.562 |
gap_dir_nosoc | 0.577 |
Vacuum level [eV] | 5.067 |
Fermi level wrt. vacuum (PBE) [eV] | -4.813 |
Valence band maximum wrt. vacuum (PBE) [eV] | -4.842 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -4.783 |
minhessianeig | -0.000 |
Miscellaneous details | |
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Dynamically stable | Yes |
Band gap (HSE06) [eV] | 0.355 |
Direct band gap (HSE06) [eV] | 0.851 |
Fermi level wrt. vacuum (HSE) [eV] | -4.633 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -4.806 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.451 |
E_B | 0.433 |
Interband polarizability (x) [Å] | 19.612 |
Interband polarizability (y) [Å] | 19.612 |
Interband polarizability (z) [Å] | 0.614 |
Static polarizability (phonons) (x) [Å] | 0.002 |
Static polarizability (phonons + electrons) (x) [Å] | 19.614 |
Static polarizability (phonons) (y) [Å] | 0.002 |
Static polarizability (phonons + electrons) (y) [Å] | 19.614 |
Static polarizability (phonons) (z) [Å] | 0.006 |
Static polarizability (phonons + electrons) (z) [Å] | 0.619 |
Plasma frequency (x) [eV Å0.5] | 0.000 |
Plasma frequency (y) [eV Å0.5] | 0.000 |
Energy [eV] | -24.674 |
Magnetic | No |
Spin axis | z |
Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
topology | Trivial |
Energy above convex hull [eV/atom] | 0.484 |
Heat of formation [eV/atom] | -0.726 |