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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 [eV] 0.151
Band gap (HSE06) [eV] 0.346
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.574 -0.001 0.000 Yes
2 -0.001 4.862 0.000 Yes
3 0.000 0.000 17.110 No
Lengths [Å] 4.574 4.862 17.110
Angles [°] 90.000 90.000 90.032

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

Bi4 (4Bi-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/4Bi/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

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

DOS BZ

Details
Band gap (HSE06) [eV] 0.346
Direct band gap (HSE06) [eV] 0.522
Valence band maximum wrt. vacuum level (HSE06) [eV] -0.233
Conduction band minimum vs. vacuum (HSE06) [eV] 0.113

VBM
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
CBM
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

A/4Bi/1/berry-phases0.png

A/4Bi/1/rpa-pol-x.png A/4Bi/1/rpa-pol-z.png
A/4Bi/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 187.131
Interband polarizability (y) [Å] 47.733
Interband polarizability (z) [Å] 0.490

Shift-current Shift-current Shift-current Shift-current Shift-current
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
Shift-current Shift-current Shift-current Shift-current Shift-current

Miscellaneous details
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 [eV] 0.151
gap_dir 0.186
gap_dir_nosoc 0.308
Miscellaneous details
Vacuum level [eV] 3.658
Fermi level [eV] -0.082
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 0.346
Direct band gap (HSE06) [eV] 0.522
Valence band maximum wrt. vacuum level (HSE06) [eV] -0.233
Conduction band minimum vs. vacuum (HSE06) [eV] 0.113
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