Structure info | |
---|---|
Layer group | p-3m1 |
Layer group number | 72 |
Structure origin | original03-18 |
COD id of parent bulk structure | COD 7203815 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.074 |
Heat of formation [eV/atom] | 0.074 |
Dynamically stable | Yes |
Basic properties | |
---|---|
Magnetic state | NM |
Band gap [eV] | 0.983 |
Band gap (HSE06) [eV] | 1.406 |
Cij (N/m) | xx | yy | xy |
xx | 32.61 | 6.23 | -0.00 |
yy | 6.00 | 32.52 | 0.00 |
xy | 0.00 | -0.00 | 25.82 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 25.82 N/m |
Eigenvalue 1 | 26.45 N/m |
Eigenvalue 2 | 38.68 N/m |
Property | Value |
---|---|
Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
DVB (eV) | xx | yy | xy |
Γ | -6.18 | -5.96 | 0.00 |
X | 1.00 | 1.03 | 0.01 |
A1 | 1.01 | 1.01 | -0.01 |
Y | 0.67 | -0.76 | 1.26 |
kVBM | -6.18 | -5.96 | 0.00 |
xx | yy | xy | |
Band Gap | 7.17 | 2.86 | -3.61 |
DCB (eV) | xx | yy | xy |
Γ | -8.51 | -8.61 | 0.00 |
X | 2.67 | 2.64 | 0.01 |
A1 | 2.68 | 2.64 | -0.01 |
Y | -0.46 | -5.80 | 4.71 |
kCBM | 0.99 | -3.10 | -3.61 |
Property (VBM) | Value |
---|---|
Min eff. mass | 0.12 m0 |
Max eff. mass | 0.13 m0 |
DOS eff. mass | 0.13 m0 |
Crystal coordinates | [-0.000, 0.000] |
Warping parameter | -0.000 |
Barrier height | > 242.7 meV |
Distance to barrier | > 0.0176 Å-1 |
Property (CBM) | Value |
---|---|
Min eff. mass | 0.05 m0 |
Max eff. mass | 0.38 m0 |
DOS eff. mass | 0.14 m0 |
Crystal coordinates | [0.305, -0.000] |
Warping parameter | 0.001 |
Barrier height | > 86.6 meV |
Distance to barrier | > 0.0181 Å-1 |
Property | Value |
---|---|
KVP: Band gap (HSE06) [eV] | 1.41 |
KVP: Direct band gap (HSE06) [eV] | 1.76 |
Valence band maximum wrt. vacuum level (HSE06) | -4.80 eV |
Conduction band minimum wrt. vacuum level (HSE06) | -3.39 eV |
ZSbij | ux | uy | uz |
Px | -0.00 | 0.00 | -0.00 |
Py | -0.00 | 0.00 | -0.00 |
Pz | 0.00 | -0.00 | -0.00 |
ZSbij | ux | uy | uz |
Px | -0.00 | 0.00 | 0.00 |
Py | 0.00 | 0.00 | -0.00 |
Pz | 0.00 | -0.00 | -0.00 |
Properties | |
---|---|
Static interband polarizability at (x) [Å] | 5.222 |
Static interband polarizability at (y) [Å] | 5.171 |
Static interband polarizability at (z) [Å] | 0.340 |
Plasma frequency (x) [Å0.5] | 0.000 |
Plasma frequency (y) [Å0.5] | 0.000 |
Static polarizability | [Å] |
---|---|
Phonons only (x) | 0.00 |
Phonons only (y) | 0.00 |
Phonons only (z) | 0.00 |
Total (phonons + electrons) (x) | 5.22 |
Total (phonons + electrons) (y) | 5.17 |
Total (phonons + electrons) (z) | 0.34 |
# | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Sb | 0.00 |
1 | Sb | -0.00 |
Miscellaneous details | |
---|---|
Unique ID | 2Sb-1 |
Number of atoms | 2 |
Number of species | 1 |
Formula | Sb2 |
Reduced formula | Sb |
Stoichiometry | A |
Unit cell area [Å2] | 14.646 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/A/Sb/Sb2-63094a4b50b5 |
Old uid | Sb2-63094a4b50b5 |
Inversion symmetry | Yes |
Layer group | p-3m1 |
Layer group number | 72 |
Structure origin | original03-18 |
Band gap [eV] | 0.983 |
gap_dir | 1.213 |
gap_dir_nosoc | 1.583 |
Vacuum level [eV] | 2.729 |
Fermi level [eV] | -1.338 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 1.406 |
gap_dir_hse | 1.759 |
Miscellaneous details | |
---|---|
vbm_hse | -2.072 |
cbm_hse | -0.665 |
Static interband polarizability at (x) [Å] | 5.222 |
Static interband polarizability at (y) [Å] | 5.171 |
Static interband polarizability at (z) [Å] | 0.340 |
Static polarizability (phonons) (x) [Å] | 0.000 |
Static polarizability (phonons + electrons) (x) [Å] | 5.222 |
Static polarizability (phonons) (y) [Å] | 0.000 |
Static polarizability (phonons + electrons) (y) [Å] | 5.171 |
Static polarizability (phonons) (z) [Å] | 0.000 |
Static polarizability (phonons + electrons) (z) [Å] | 0.340 |
Plasma frequency (x) [Å0.5] | 0.000 |
Plasma frequency (y) [Å0.5] | 0.000 |
Energy [eV] | -8.663 |
COD id of parent bulk structure | COD 7203815 |
Magnetic state | NM |
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] | 0.074 |
Heat of formation [eV/atom] | 0.074 |