Atoms: Bi₄

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 state	NM
Band gap [eV]	0.151
Band gap (HSE06) [eV]	0.346

Repeat: 1234   Download: 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

Convex hull

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

Stiffness tensor

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

Phonons

Property	Value
Minimum eigenvalue of Hessian [eV/Ų]	-0.00

Deformation potentials

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	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

Electronic band structure and density of states

Effective masses (PBE)

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

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	0.35
KVP: Direct band gap (HSE06) [eV]	0.52
Valence band maximum wrt. vacuum level (HSE06)	-3.89 eV
Conduction band minimum wrt. vacuum level (HSE06)	-3.54 eV

Born charges

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

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	187.131
Static interband polarizability at (y) [Å]	47.733
Static interband polarizability at (z) [Å]	0.490

Bader-charge analysis

#	Chemical symbol	Charges [|e|]
0	Bi	0.04
1	Bi	-0.04
2	Bi	0.04
3	Bi	-0.04

Piezoelectric tensor

cij (e/Ådim-1)	xx	yy	xy
x	0.00	0.00	0.29
y	-0.34	0.26	0.00
z	-0.00	-0.00	-0.00

cclampedij (e/Ådim-1)	xx	yy	xy
x	-0.00	0.00	-0.09
y	-0.32	0.30	-0.01
z	-0.00	0.00	0.00

Shift current spectrum (RPA)

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

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
Magnetic state	NM
Spin axis	z
Old uid	Bi4-4457ed5381e6
Inversion symmetry	No
Layer group	pm2_1n
Layer group number	32
Structure origin	adhoc_material
Band gap [eV]	0.151

Miscellaneous details
gap_dir	0.186
gap_dir_nosoc	0.308
Vacuum level [eV]	3.658
Fermi level [eV]	-0.082
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	0.346
gap_dir_hse	0.522
vbm_hse	-0.233
cbm_hse	0.113
Static interband polarizability at (x) [Å]	187.131
Static interband polarizability at (y) [Å]	47.733
Static interband polarizability at (z) [Å]	0.490
Energy [eV]	-18.315
Energy above convex hull [eV/atom]	0.096
Heat of formation [eV/atom]	0.096