Overview: Sb₄

Structure info
Layer group	pman
Layer group number	42
Structure origin	original03-18
ICSD id of parent bulk structure	ICSD 42678

Stability
Energy above convex hull [eV/atom]	0.090
Heat of formation [eV/atom]	0.090
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.180

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.340	-0.000	0.000	Yes
2	0.000	4.899	0.000	Yes
3	0.000	0.000	17.110	No

Lengths [Å]	4.340	4.899	17.110
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	42
Layer group	pman
Space group number (bulk in AA-stacking)	53
Space group (bulk in AA-stacking)	Pmna
Point group	mmm
Inversion symmetry	Yes

Structure data
Formula	Sb4
Stoichiometry	A
Number of atoms	4
Unit cell area [Å2]	21.262
Thickness [Å]	2.813

Stability

Convex hull

Sb4 (4Sb-1)
Heat of formation [eV/atom]	0.09
Energy above convex hull [eV/atom]	0.09

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

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.54

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	42.24	19.40	-0.01
yy	18.66	15.92	-0.02
xy	-0.01	0.00	37.51

Stiffness tensor eigenvalues
Eigenvalue 0	5.95 N/m
Eigenvalue 1	37.51 N/m
Eigenvalue 2	52.21 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.180
Direct band gap (PBE)	0.180
Valence band maximum wrt. vacuum (PBE)	-3.900
Conduction band minimum wrt. vacuum (PBE)	-3.720

Effective masses

Property (VBM)	Value
Min eff. mass	0.03 m0
Max eff. mass	0.06 m0
DOS eff. mass	0.04 m0
Crystal coordinates	[-0.000, 0.376]
Warping parameter	-0.005
Barrier height	> 390.2 meV
Distance to barrier	> 0.0199 Å-1

Property (CBM)	Value
Min eff. mass	0.03 m0
Max eff. mass	0.05 m0
DOS eff. mass	0.04 m0
Crystal coordinates	[0.000, 0.376]
Warping parameter	0.006
Barrier height	> 379.4 meV
Distance to barrier	> 0.02 Å-1

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Sb	-0.00
1	Sb	0.00
2	Sb	-0.00
3	Sb	0.00

Miscellaneous

Miscellaneous details
Unique ID	4Sb-1
Number of atoms	4
Number of species	1
Formula	Sb4
Reduced formula	Sb
Stoichiometry	A
Unit cell area [Å2]	21.262
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/A/Sb/Sb4-e7b31f8232bb
Old uid	Sb4-e7b31f8232bb
Space group (bulk in AA-stacking)	Pmna
Space group number (bulk in AA-stacking)	53
Point group	mmm
Inversion symmetry	Yes
Layer group number	42
Layer group	pman
2D Bravais type	Rectangular (op)
Thickness [Å]	2.813
Structure origin	original03-18

Miscellaneous details
Band gap (PBE) [eV]	0.180
Direct band gap (PBE) [eV]	0.180
gap_dir_nosoc	0.133
Vacuum level [eV]	3.546
Fermi level wrt. vacuum (PBE) [eV]	-3.810
Valence band maximum wrt. vacuum (PBE) [eV]	-3.900
Conduction band minimum wrt. vacuum (PBE) [eV]	-3.720
minhessianeig	-0.538
Dynamically stable	No
Energy [eV]	-17.264
ICSD id of parent bulk structure	ICSD 42678
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]	0.090
Heat of formation [eV/atom]	0.090