Structure info | |
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Layer group | pm2m |
Layer group number | 27 |
Structure origin | adhoc_material |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.000 |
Heat of formation [eV/atom] | -1.898 |
Dynamically stable | Yes |
Basic properties | |
---|---|
Magnetic | No |
Ferroelectric | Yes |
Band gap (PBE) [eV] | 1.041 |
Band gap (HSE06) [eV] | 1.951 |
Symmetries | |
---|---|
2D Bravais type | Rectangular (op) |
Layer group number | 27 |
Layer group | pm2m |
Space group number (bulk in AA-stacking) | 25 |
Space group (bulk in AA-stacking) | Pmm2 |
Point group | mm2 |
Inversion symmetry | No |
Structure data | |
---|---|
Formula | Nb2O2Cl4 |
Stoichiometry | ABC2 |
Number of atoms | 8 |
Unit cell area [Å2] | 26.564 |
Thickness [Å] | 3.886 |
Nb2O2Cl4 (2NbOCl2-1) | |
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Heat of formation [eV/atom] | -1.90 |
Energy above convex hull [eV/atom] | 0.00 |
Monolayers from C2DB | |
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Nb4O8 (4NbO2-1) | -2.42 eV/atom |
Nb2O4 (2NbO2-1) | -2.38 eV/atom |
NbO2 (1NbO2-1) | -2.37 eV/atom |
NbO2 (1NbO2-2) | -2.35 eV/atom |
Cl2Nb2O4 (2ClNbO2-1) | -2.32 eV/atom |
NbO2 (1NbO2-3) | -2.20 eV/atom |
Cl2Nb2O3 (1Cl2Nb2O3-1) | -2.09 eV/atom |
Nb2O6 (2NbO3-1) | -2.07 eV/atom |
Nb2O2Cl4, (2NbOCl2-1) | -1.90 eV/atom |
Cl2Nb2O2 (2ClNbO-1) | -1.86 eV/atom |
Nb4O12 (4NbO3-1) | -1.83 eV/atom |
Nb2O2 (2NbO-1) | -1.53 eV/atom |
ONb3Cl7 (1ONb3Cl7-1) | -1.49 eV/atom |
Nb2Cl4O4 (2NbCl2O2-1) | -1.40 eV/atom |
Nb3Cl8 (1Nb3Cl8-1) | -1.35 eV/atom |
Nb2O2 (2NbO-2) | -1.30 eV/atom |
Nb2Cl6 (2NbCl3-1) | -1.22 eV/atom |
Nb2Cl6 (2NbCl3-2) | -1.19 eV/atom |
NbCl4 (1NbCl4-1) | -1.16 eV/atom |
Nb2Cl4 (2NbCl2-1) | -1.13 eV/atom |
OCl2Nb2 (1OCl2Nb2-1) | -1.07 eV/atom |
NbCl2 (1NbCl2-1) | -1.06 eV/atom |
Nb2O2 (2NbO-3) | -1.02 eV/atom |
NbCl2 (1NbCl2-2) | -0.96 eV/atom |
NbCl2 (1NbCl2-3) | -0.76 eV/atom |
Cl2Nb2 (2ClNb-1) | -0.17 eV/atom |
Cl2Nb2 (2ClNb-2) | -0.10 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
DVB [eV] | xx | yy | xy |
Γ | 1.78 | 4.22 | 0.00 |
X | 1.41 | 4.04 | 0.00 |
S | 1.75 | -2.28 | 0.00 |
Y | 2.48 | -2.43 | 0.00 |
kVBM | 1.75 | -2.28 | 0.00 |
xx | yy | xy | |
Band gap [eV] | 8.06 | 1.56 | 0.01 |
DCB [eV] | xx | yy | xy |
Γ | 11.24 | -1.66 | 0.01 |
X | 0.36 | -8.48 | 0.00 |
S | 0.47 | 1.80 | 0.01 |
Y | 9.81 | -0.72 | 0.01 |
kCBM | 9.81 | -0.72 | 0.01 |
Cij (N/m) | xx | yy | xy |
xx | 85.25 | 5.53 | -0.09 |
yy | 4.80 | 66.05 | -0.04 |
xy | 0.00 | 0.01 | 30.47 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 30.47 N/m |
Eigenvalue 1 | 64.76 N/m |
Eigenvalue 2 | 86.55 N/m |
cij [e/Å] | xx | yy | xy |
x | 1.26 | -0.02 | 0.00 |
y | 0.00 | -0.00 | 0.04 |
z | -0.00 | -0.00 | -0.00 |
cijclamped [e/Å] | xx | yy | xy |
x | -0.00 | 0.01 | -0.00 |
y | 0.00 | 0.00 | 0.03 |
z | -0.00 | 0.00 | 0.00 |
Key values [eV] | |
---|---|
Band gap (PBE) | 1.041 |
Direct band gap (PBE) | 1.119 |
Valence band maximum wrt. vacuum (PBE) | -5.964 |
Conduction band minimum wrt. vacuum (PBE) | -4.923 |
Key values [eV] | |
---|---|
Band gap (HSE06) | 1.951 |
Direct band gap (HSE06) | 2.030 |
Valence band maximum wrt. vacuum (HSE06) | -6.263 |
Conduction band minimum wrt. vacuum (HSE06) | -4.312 |
Property (VBM) | Value |
---|---|
Min eff. mass | 11.67 m0 |
Max eff. mass | 25.41 m0 |
DOS eff. mass | 15.81 m0 |
Crystal coordinates | [0.500, 0.482] |
Warping parameter | -0.004 |
Barrier height | 0.0 meV |
Distance to barrier | 0.00201 Å-1 |
Property (CBM) | Value |
---|---|
Min eff. mass | 0.19 m0 |
Max eff. mass | 0.59 m0 |
DOS eff. mass | 0.32 m0 |
Crystal coordinates | [-0.000, 0.496] |
Warping parameter | 0.003 |
Barrier height | > 18.8 meV |
Distance to barrier | > 0.0159 Å-1 |
ZNbij | ux | uy | uz |
Px | 6.51 | -0.01 | 0.00 |
Py | -0.38 | 3.78 | 0.00 |
Pz | 0.00 | 0.00 | 0.71 |
ZClij | ux | uy | uz |
Px | -0.35 | 0.00 | -0.13 |
Py | -0.00 | -0.51 | -0.00 |
Pz | -0.03 | -0.00 | -0.28 |
ZClij | ux | uy | uz |
Px | -0.44 | 0.00 | 0.04 |
Py | -0.00 | -2.14 | 0.00 |
Pz | 0.02 | -0.00 | -0.23 |
ZOij | ux | uy | uz |
Px | -5.72 | 0.11 | -0.00 |
Py | 0.44 | -1.13 | 0.00 |
Pz | -0.00 | -0.00 | -0.20 |
ZClij | ux | uy | uz |
Px | -0.44 | -0.00 | -0.04 |
Py | 0.00 | -2.14 | 0.00 |
Pz | -0.02 | -0.00 | -0.23 |
ZNbij | ux | uy | uz |
Px | 6.51 | 0.01 | -0.00 |
Py | 0.38 | 3.78 | 0.00 |
Pz | -0.00 | 0.00 | 0.71 |
ZClij | ux | uy | uz |
Px | -0.35 | -0.00 | 0.13 |
Py | 0.00 | -0.51 | -0.00 |
Pz | 0.03 | -0.00 | -0.28 |
ZOij | ux | uy | uz |
Px | -5.72 | -0.11 | 0.00 |
Py | -0.44 | -1.13 | 0.00 |
Pz | 0.00 | -0.00 | -0.20 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Nb | 2.13 |
1 | Cl | -0.57 |
2 | Cl | -0.53 |
3 | Nb | 2.13 |
4 | Cl | -0.57 |
5 | Cl | -0.53 |
6 | O | -1.02 |
7 | O | -1.02 |
Spontaneous polarization vector component [pC/m] | Value |
---|---|
Px | 213.46 |
Py | -0.00 |
Pz | -0.00 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 1.556 |
Interband polarizability (y) [Å] | 2.329 |
Interband polarizability (z) [Å] | 0.339 |
Static polarizability [Å] | |
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Phonons only (x) | 2.67 |
Phonons only (y) | 2.56 |
Phonons only (z) | 0.03 |
Total (phonons + electrons) (x) | 4.22 |
Total (phonons + electrons) (y) | 4.89 |
Total (phonons + electrons) (z) | 0.37 |
Element | Relations |
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xxx | |
xyx | xyx=xxy |
xyy | |
xzz | |
yxx | |
yxy | yxy=yyx |
yyy | |
yzz | |
Others | 0=xxz=xyz=xzx=xzy=yxz=yyz=yzx=yzy=zxx=zxy=zyx=zyy= zzz |
zxz | zxz=zzx |
zyz | zyz=zzy |
Miscellaneous details | |
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Unique ID | 2NbOCl2-1 |
Number of atoms | 8 |
Number of species | 3 |
Formula | Nb2O2Cl4 |
Reduced formula | NbOCl2 |
Stoichiometry | ABC2 |
Unit cell area [Å2] | 26.564 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/adhoc_materials/Nb2O2Cl4 |
Old uid | Nb2O2Cl4-29323693cd83 |
Space group (bulk in AA-stacking) | Pmm2 |
Space group number (bulk in AA-stacking) | 25 |
Point group | mm2 |
Inversion symmetry | No |
Layer group number | 27 |
Layer group | pm2m |
2D Bravais type | Rectangular (op) |
Thickness [Å] | 3.886 |
Structure origin | adhoc_material |
Band gap (PBE) [eV] | 1.041 |
Direct band gap (PBE) [eV] | 1.119 |
gap_dir_nosoc | 1.120 |
Vacuum level [eV] | 1.772 |
Fermi level wrt. vacuum (PBE) [eV] | -5.443 |
Valence band maximum wrt. vacuum (PBE) [eV] | -5.964 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -4.923 |
minhessianeig | -0.000 |
Miscellaneous details | |
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Dynamically stable | Yes |
Band gap (HSE06) [eV] | 1.951 |
Direct band gap (HSE06) [eV] | 2.030 |
Fermi level wrt. vacuum (HSE) [eV] | -5.287 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -6.263 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.312 |
Interband polarizability (x) [Å] | 1.556 |
Interband polarizability (y) [Å] | 2.329 |
Interband polarizability (z) [Å] | 0.339 |
Static polarizability (phonons) (x) [Å] | 2.669 |
Static polarizability (phonons + electrons) (x) [Å] | 4.225 |
Static polarizability (phonons) (y) [Å] | 2.564 |
Static polarizability (phonons + electrons) (y) [Å] | 4.893 |
Static polarizability (phonons) (z) [Å] | 0.028 |
Static polarizability (phonons + electrons) (z) [Å] | 0.366 |
Energy [eV] | -53.226 |
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 |
Ferroelectric | Yes |
Spontaneous polarization [pC/m] | 213.459 |
Energy above convex hull [eV/atom] | 0.000 |
Heat of formation [eV/atom] | -1.898 |