Atoms: Sb₂

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

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.110	-0.000	0.000	Yes
2	-2.055	3.564	0.000	Yes
3	0.000	0.000	16.746	No

Lengths [Å]	4.110	4.114	16.746
Angles [°]	90.000	90.000	119.969

Convex hull

Sb2 (2Sb-1)
Heat of formation [eV/atom]	0.07
Energy above convex hull [eV/atom]	0.07

Monolayers from C2DB
Sb2, (2Sb-1)	0.07 eV/atom
Sb4, (4Sb-1)	0.09 eV/atom

Bulk crystals from OQMD123
Sb2	0.00 eV/atom

Stiffness tensor

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

Phonons

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

Deformation potentials

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

Band structure and DOS

Effective masses

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

Electronic band structure (HSE06@PBE)

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

Born charges

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

Optical polarizability

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

Infrared polarizability

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

Bader charges

#	Chemical symbol	Charges [|e|]
0	Sb	0.00
1	Sb	-0.00

Miscellaneous

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
Magnetic state	NM
Spin axis	z
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

Miscellaneous details
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.406
gap_dir_hse	1.759
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
Energy above convex hull [eV/atom]	0.074
Heat of formation [eV/atom]	0.074