Structure info | |
---|---|
Layer group | pm2_1n |
Layer group number | 32 |
Structure origin | adhoc_material |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.096 |
Heat of formation [eV/atom] | 0.096 |
Dynamically stable | Yes |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 0.151 |
Band gap (HSE06) [eV] | 0.346 |
Symmetries | |
---|---|
2D Bravais type | Rectangular (op) |
Layer group number | 32 |
Layer group | pm2_1n |
Space group number (bulk in AA-stacking) | 31 |
Space group (bulk in AA-stacking) | Pmn2_1 |
Point group | mm2 |
Inversion symmetry | No |
Structure data | |
---|---|
Formula | Bi4 |
Stoichiometry | A |
Number of atoms | 4 |
Unit cell area [Å2] | 22.238 |
Thickness [Å] | 3.481 |
DVB [eV] | xx | yy | xy |
Γ | 0.29 | 1.21 | 0.01 |
Y | -6.79 | -0.67 | 0.01 |
H | 1.26 | 2.46 | -0.03 |
C | -0.01 | -5.78 | 0.02 |
H1 | 1.26 | 2.46 | -0.03 |
X | 1.26 | 2.46 | -0.03 |
kVBM | -2.86 | 0.07 | -0.01 |
xx | yy | xy | |
Band gap [eV] | 3.23 | -1.48 | -0.01 |
DCB [eV] | xx | yy | xy |
Γ | -2.89 | -2.30 | -0.01 |
Y | -4.24 | 0.97 | 0.01 |
H | -0.95 | -2.06 | 0.05 |
C | 2.74 | -0.17 | -0.04 |
H1 | -0.95 | -2.06 | 0.05 |
X | -0.95 | -2.06 | 0.05 |
kCBM | 0.37 | -1.42 | -0.02 |
Cij (N/m) | xx | yy | xy |
xx | 38.05 | 11.12 | 0.32 |
yy | 10.27 | 17.78 | 0.40 |
xy | 0.10 | -0.32 | 23.83 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 13.19 N/m |
Eigenvalue 1 | 23.82 N/m |
Eigenvalue 2 | 42.65 N/m |
cij [e/Å] | xx | yy | xy |
x | 0.00 | 0.00 | 0.29 |
y | -0.34 | 0.26 | 0.00 |
z | -0.00 | -0.00 | -0.00 |
cijclamped [e/Å] | xx | yy | xy |
x | -0.00 | 0.00 | -0.09 |
y | -0.32 | 0.30 | -0.01 |
z | -0.00 | 0.00 | 0.00 |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.151 |
Direct band gap (PBE) | 0.186 |
Valence band maximum wrt. vacuum (PBE) | -3.815 |
Conduction band minimum wrt. vacuum (PBE) | -3.664 |
Key values [eV] | |
---|---|
Band gap (HSE06) | 0.346 |
Direct band gap (HSE06) | 0.522 |
Valence band maximum wrt. vacuum (HSE06) | -3.891 |
Conduction band minimum wrt. vacuum (HSE06) | -3.544 |
Property (VBM) | Value |
---|---|
Min eff. mass | 0.07 m0 |
Max eff. mass | 0.54 m0 |
DOS eff. mass | 0.19 m0 |
Crystal coordinates | [-0.006, -0.273] |
Warping parameter | -0.001 |
Barrier height | > 26.2 meV |
Distance to barrier | > 0.0138 Å-1 |
Property (CBM) | Value |
---|---|
Min eff. mass | 0.06 m0 |
Max eff. mass | 0.19 m0 |
DOS eff. mass | 0.11 m0 |
Crystal coordinates | [0.188, 0.000] |
Warping parameter | 0.001 |
Barrier height | > 93.6 meV |
Distance to barrier | > 0.0137 Å-1 |
ZBiij | ux | uy | uz |
Px | 1.47 | 0.02 | 0.01 |
Py | 0.02 | 0.72 | 1.17 |
Pz | -0.00 | 0.04 | -0.02 |
ZBiij | ux | uy | uz |
Px | 1.47 | -0.01 | -0.00 |
Py | 0.00 | 0.72 | -1.17 |
Pz | -0.00 | -0.05 | -0.02 |
ZBiij | ux | uy | uz |
Px | -1.47 | 0.01 | 0.02 |
Py | 0.01 | -0.72 | 0.70 |
Pz | 0.00 | -0.01 | 0.02 |
ZBiij | ux | uy | uz |
Px | -1.47 | -0.03 | -0.03 |
Py | -0.03 | -0.72 | -0.70 |
Pz | 0.00 | 0.01 | 0.02 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Bi | 0.04 |
1 | Bi | -0.04 |
2 | Bi | 0.04 |
3 | Bi | -0.04 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 187.131 |
Interband polarizability (y) [Å] | 47.733 |
Interband polarizability (z) [Å] | 0.490 |
Element | Relations |
---|---|
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 | 4Bi-1 |
Number of atoms | 4 |
Number of species | 1 |
Formula | Bi4 |
Reduced formula | Bi |
Stoichiometry | A |
Unit cell area [Å2] | 22.238 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/adhoc_materials/Bi4 |
Old uid | Bi4-4457ed5381e6 |
Space group (bulk in AA-stacking) | Pmn2_1 |
Space group number (bulk in AA-stacking) | 31 |
Point group | mm2 |
Inversion symmetry | No |
Layer group number | 32 |
Layer group | pm2_1n |
2D Bravais type | Rectangular (op) |
Thickness [Å] | 3.481 |
Structure origin | adhoc_material |
Band gap (PBE) [eV] | 0.151 |
Direct band gap (PBE) [eV] | 0.186 |
gap_dir_nosoc | 0.308 |
Vacuum level [eV] | 3.658 |
Miscellaneous details | |
---|---|
Fermi level wrt. vacuum (PBE) [eV] | -3.739 |
Valence band maximum wrt. vacuum (PBE) [eV] | -3.815 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -3.664 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 0.346 |
Direct band gap (HSE06) [eV] | 0.522 |
Fermi level wrt. vacuum (HSE) [eV] | -3.717 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -3.891 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.544 |
Interband polarizability (x) [Å] | 187.131 |
Interband polarizability (y) [Å] | 47.733 |
Interband polarizability (z) [Å] | 0.490 |
Energy [eV] | -18.315 |
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] | 0.096 |
Heat of formation [eV/atom] | 0.096 |