C2DB-logo

Structure info
Layer group p-3m1
Layer group number 72
Structure origin original03-18
COD id of parent bulk structure COD 2310889
Stability
Energy above convex hull [eV/atom] 0.101
Heat of formation [eV/atom] 0.101
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.557
Band gap (HSE06) [eV] 0.611
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.337 -0.000 0.000 Yes
2 -2.168 3.756 0.000 Yes
3 0.000 0.000 16.746 No
Lengths [Å] 4.337 4.337 16.746
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 72
Layer group p-3m1
Space group number (bulk in AA-stacking) 164
Space group (bulk in AA-stacking) P-3m1
Point group -3m
Inversion symmetry Yes
Structure data
Formula Bi2
Stoichiometry A
Number of atoms 2
Unit cell area [Å2] 16.288
Thickness [Å] 1.730

Bi2 (2Bi-1)
Heat of formation [eV/atom] 0.10
Energy above convex hull [eV/atom] 0.10
Monolayers from C2DB
Bi4 (4Bi-1) 0.10 eV/atom
Bi2, (2Bi-1) 0.10 eV/atom
Bi4 (4Bi-2) 0.10 eV/atom
Bulk crystals from OQMD123
Bi2 0.00 eV/atom

A/2Bi/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -1.10

Cij (N/m) xx yy xy
xx 24.49 6.05 0.03
yy 5.69 24.66 0.04
xy 0.00 0.00 18.80
Stiffness tensor eigenvalues
Eigenvalue 0 18.71 N/m
Eigenvalue 1 18.80 N/m
Eigenvalue 2 30.44 N/m

Key values [eV]
Band gap (PBE) 0.557
Direct band gap (PBE) 0.672
Valence band maximum wrt. vacuum (PBE) -3.841
Conduction band minimum wrt. vacuum (PBE) -3.284
DOS BZ

Key values [eV]
Band gap (HSE06) 0.611
Direct band gap (HSE06) 0.667
Valence band maximum wrt. vacuum (HSE06) -3.997
Conduction band minimum wrt. vacuum (HSE06) -3.386

VBM
Property (VBM) Value
Min eff. mass 0.28 m0
Max eff. mass 0.45 m0
DOS eff. mass 0.33 m0
Crystal coordinates [0.064, -0.000]
Warping parameter -0.018
Barrier height 3.5 meV
Distance to barrier 0.00779 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.07 m0
Max eff. mass 0.73 m0
DOS eff. mass 0.18 m0
Crystal coordinates [0.271, -0.000]
Warping parameter 0.014
Barrier height > 53.5 meV
Distance to barrier > 0.0166 Å-1

Atom No. Chemical symbol Charges [|e|]
0 Bi 0.00
1 Bi -0.00

A/2Bi/1/rpa-pol-x.png A/2Bi/1/rpa-pol-z.png
A/2Bi/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 8.454
Interband polarizability (y) [Å] 8.452
Interband polarizability (z) [Å] 0.358
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

Miscellaneous details
Unique ID 2Bi-1
Number of atoms 2
Number of species 1
Formula Bi2
Reduced formula Bi
Stoichiometry A
Unit cell area [Å2] 16.288
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/A/Bi/Bi2-e50c9fb190b0
Old uid Bi2-e50c9fb190b0
Space group (bulk in AA-stacking) P-3m1
Space group number (bulk in AA-stacking) 164
Point group -3m
Inversion symmetry Yes
Layer group number 72
Layer group p-3m1
2D Bravais type Hexagonal (hp)
Thickness [Å] 1.730
Structure origin original03-18
Band gap (PBE) [eV] 0.557
Direct band gap (PBE) [eV] 0.672
gap_dir_nosoc 0.611
Vacuum level [eV] 2.617
Fermi level wrt. vacuum (PBE) [eV] -3.563
Miscellaneous details
Valence band maximum wrt. vacuum (PBE) [eV] -3.841
Conduction band minimum wrt. vacuum (PBE) [eV] -3.284
minhessianeig -1.103
Dynamically stable No
Band gap (HSE06) [eV] 0.611
Direct band gap (HSE06) [eV] 0.667
Fermi level wrt. vacuum (HSE) [eV] -3.638
Valence band maximum wrt. vacuum (HSE06) [eV] -3.997
Conduction band minimum wrt. vacuum (HSE06) [eV] -3.386
Interband polarizability (x) [Å] 8.454
Interband polarizability (y) [Å] 8.452
Interband polarizability (z) [Å] 0.358
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -9.146
COD id of parent bulk structure COD 2310889
Magnetic No
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] 0.101
Heat of formation [eV/atom] 0.101
This work is licensed under a Creative Commons Attribution-Noncomercial 4.0 International License.
Creative Commons License
Powered by Bottle and CAMD-Web