Atoms: Sb₂Se₃

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-0.263
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.421
Band gap (HSE06) [eV]	0.881

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.062	-0.000	0.000	Yes
2	-2.030	3.518	0.000	Yes
3	0.000	0.000	22.163	No

Lengths [Å]	4.062	4.062	22.163
Angles [°]	90.000	90.000	119.981

Convex hull

Sb2Se3 (1Sb2Se3-1)
Heat of formation [eV/atom]	-0.26
Energy above convex hull [eV/atom]	0.00

Monolayers from C2DB
Sb2Se3, (1Sb2Se3-1)	-0.26 eV/atom
Sb4Se6, (2Sb2Se3-1)	-0.21 eV/atom
SbSe2, (1SbSe2-1)	-0.15 eV/atom
Sb2Se2, (2SbSe-1)	-0.01 eV/atom
Sb2Se2, (2SbSe-2)	0.04 eV/atom
SbSe2, (1SbSe2-2)	0.05 eV/atom
SbSe2, (1SbSe2-3)	0.07 eV/atom
Sb2, (2Sb-1)	0.07 eV/atom
Sb4, (4Sb-1)	0.09 eV/atom
Sb2Se4, (2SbSe2-1)	0.18 eV/atom
Se2, (2Se-1)	0.21 eV/atom
Sb2Se2, (2SbSe-3)	0.23 eV/atom
Se2, (2Se-2)	0.29 eV/atom

Bulk crystals from OQMD123
Sb8Se12	-0.26 eV/atom
Sb2	0.00 eV/atom
Se3	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	71.96	14.01	0.07
yy	14.23	71.62	-0.08
xy	0.05	-0.01	53.82

Stiffness tensor eigenvalues
Eigenvalue 0	53.82 N/m
Eigenvalue 1	57.67 N/m
Eigenvalue 2	85.91 N/m

Phonons

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

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	-6.36	-6.35	0.04
X	0.45	0.58	0.04
A1	0.45	0.58	0.06
Y	0.73	-3.11	3.50
kVBM	-4.38	-1.57	-0.41

	xx	yy	xy
Band Gap	-2.97	-5.73	0.45

DCB (eV)	xx	yy	xy
Γ	-7.34	-7.30	0.04
X	2.81	2.95	0.04
A1	2.81	2.95	0.05
Y	0.02	-5.00	4.36
kCBM	-7.34	-7.30	0.04

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	0.49 m0
Max eff. mass	1.04 m0
DOS eff. mass	0.72 m0
Crystal coordinates	[-0.053, 0.257]
Warping parameter	-0.000
Barrier height	6.0 meV
Distance to barrier	0.0114 Å-1

Property (CBM)	Value
Min eff. mass	0.10 m0
Max eff. mass	0.45 m0
DOS eff. mass	0.20 m0
Crystal coordinates	[0.000, -0.000]
Warping parameter	0.011
Barrier height	> 278.0 meV
Distance to barrier	> 0.0178 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	0.88
KVP: Direct band gap (HSE06) [eV]	1.15
Valence band maximum wrt. vacuum level (HSE06)	-5.76 eV
Conduction band minimum wrt. vacuum level (HSE06)	-4.88 eV

Born charges

ZSbij	ux	uy	uz
Px	7.07	0.00	0.05
Py	0.00	7.07	-0.03
Pz	0.00	0.00	0.33

ZSbij	ux	uy	uz
Px	7.07	-0.00	0.05
Py	-0.00	7.07	-0.03
Pz	-0.00	-0.00	0.33

ZSeij	ux	uy	uz
Px	-4.71	0.00	-0.05
Py	0.00	-4.71	0.03
Pz	0.00	-0.00	-0.39

ZSeij	ux	uy	uz
Px	-4.72	-0.01	-0.03
Py	-0.01	-4.72	0.01
Pz	0.00	0.00	-0.14

ZSeij	ux	uy	uz
Px	-4.72	0.00	-0.02
Py	0.00	-4.72	0.01
Pz	0.00	-0.00	-0.14

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	17.211
Static interband polarizability at (y) [Å]	17.236
Static interband polarizability at (z) [Å]	0.700
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	45.66
Phonons only (y)	39.40
Phonons only (z)	0.02
Total (phonons + electrons) (x)	62.87
Total (phonons + electrons) (y)	56.64
Total (phonons + electrons) (z)	0.72

Bader charges

#	Chemical symbol	Charges [|e|]
0	Sb	0.93
1	Se	-0.56
2	Sb	0.93
3	Se	-0.56
4	Se	-0.73

Piezoelectric tensor

cij (e/Ådim-1)	xx	yy	xy
x	-0.04	-0.03	-0.00
y	-0.00	-0.00	-0.01
z	0.00	-0.00	0.00

cclampedij (e/Ådim-1)	xx	yy	xy
x	-0.00	0.00	-0.00
y	0.00	-0.00	-0.00
z	0.00	-0.00	0.00

Miscellaneous

Miscellaneous details
Unique ID	1Sb2Se3-1
Number of atoms	5
Number of species	2
Formula	Sb2Se3
Reduced formula	Sb2Se3
Stoichiometry	A2B3
Unit cell area [Å2]	14.290
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/A2B3/Sb2Se3/Sb2Se3-d07765390360
Old uid	Sb2Se3-d07765390360
Inversion symmetry	Yes
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18
Band gap [eV]	0.421
gap_dir	0.790
gap_dir_nosoc	0.902
Vacuum level [eV]	4.763
Fermi level [eV]	-0.509
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	0.881

Miscellaneous details
gap_dir_hse	1.147
vbm_hse	-0.996
cbm_hse	-0.115
Static interband polarizability at (x) [Å]	17.211
Static interband polarizability at (y) [Å]	17.236
Static interband polarizability at (z) [Å]	0.700
Static polarizability (phonons) (x) [Å]	45.659
Static polarizability (phonons + electrons) (x) [Å]	62.870
Static polarizability (phonons) (y) [Å]	39.399
Static polarizability (phonons + electrons) (y) [Å]	56.636
Static polarizability (phonons) (z) [Å]	0.024
Static polarizability (phonons + electrons) (z) [Å]	0.724
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-20.576
Magnetic state	NM
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]	0.000
Heat of formation [eV/atom]	-0.263