Overview: Ta₄S₁₂

Structure info
Layer group	p2_1/m11
Layer group number	15
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.073
Heat of formation [eV/atom]	-0.771
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.207

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.998	0.000	0.000	Yes
2	0.000	6.769	0.000	Yes
3	-0.000	0.000	36.245	No

Lengths [Å]	4.998	6.769	36.245
Angles [°]	90.000	90.000	89.997

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	15
Layer group	p2_1/m11
Space group number (bulk in AA-stacking)	11
Space group (bulk in AA-stacking)	P2_1/m
Point group	2/m
Inversion symmetry	Yes

Structure data
Formula	Ta4S12
Stoichiometry	AB3
Number of atoms	16
Unit cell area [Å2]	33.829
Thickness [Å]	6.237

Stability

Convex hull

Ta4S12 (4TaS3-2)
Heat of formation [eV/atom]	-0.77
Energy above convex hull [eV/atom]	0.07

Monolayers from C2DB
Ta7S12 (1Ta7S12-1)	-1.13 eV/atom
Ta8S12 (4Ta2S3-1)	-1.09 eV/atom
TaS2 (1TaS2-1)	-1.09 eV/atom
TaS2 (1TaS2-2)	-1.07 eV/atom
Ta7S12 (1Ta7S12-2)	-1.05 eV/atom
Ta9S12 (3Ta3S4-1)	-1.01 eV/atom
Ta4S6 (2Ta2S3-1)	-1.00 eV/atom
Ta8S12 (4Ta2S3-2)	-0.99 eV/atom
Ta9S12 (3Ta3S4-2)	-0.91 eV/atom
Ta4S12 (4TaS3-1)	-0.84 eV/atom
Ta2S6 (2TaS3-1)	-0.80 eV/atom
Ta4S12, (4TaS3-2)	-0.77 eV/atom
TaS2 (1TaS2-3)	-0.64 eV/atom
S2Ta4 (2STa2-1)	-0.62 eV/atom
S2Ta2 (2STa-1)	-0.51 eV/atom
S2Ta2 (2STa-2)	-0.46 eV/atom
S2Ta2 (2STa-3)	-0.45 eV/atom
S2Ta2 (2STa-4)	-0.41 eV/atom
S2Ta2 (2STa-5)	-0.40 eV/atom
S2Ta2 (2STa-6)	-0.39 eV/atom
S2 (2S-1)	0.45 eV/atom
S2 (2S-2)	0.62 eV/atom

Bulk crystals from OQMD123
S2Ta	-1.09 eV/atom
S18Ta6	-0.84 eV/atom
S8Ta12	-0.81 eV/atom
S48	0.00 eV/atom
Ta	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Linear deformations

Deformation potentials

DVB [eV]	xx	yy	xy
Γ	1.51	3.43	0.01
X	0.29	3.79	-0.04
S	-0.05	-1.60	0.00
Y	0.55	-2.20	-0.01
kVBM	-0.10	-2.42	-0.03

	xx	yy	xy
Band gap [eV]	3.53	2.44	0.04

DCB [eV]	xx	yy	xy
Γ	-1.95	-1.44	0.00
X	4.03	0.05	-0.04
S	4.91	0.55	-0.01
Y	-0.85	1.08	-0.00
kCBM	3.43	0.01	0.01

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	115.10	10.60	0.04
yy	11.79	151.08	-0.01
xy	0.00	-0.02	66.15

Stiffness tensor eigenvalues
Eigenvalue 0	66.15 N/m
Eigenvalue 1	111.91 N/m
Eigenvalue 2	154.27 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.207
Direct band gap (PBE)	0.422
Valence band maximum wrt. vacuum (PBE)	-4.716
Conduction band minimum wrt. vacuum (PBE)	-4.509

Effective masses

Property (VBM)	Value
Min eff. mass	1.97 m0
Max eff. mass	2.81 m0
DOS eff. mass	2.35 m0
Crystal coordinates	[0.324, -0.499]
Warping parameter	-0.004
Barrier height	> 11.3 meV
Distance to barrier	> 0.0167 Å-1

Property (CBM)	Value
Min eff. mass	0.18 m0
Max eff. mass	0.61 m0
DOS eff. mass	0.33 m0
Crystal coordinates	[0.457, 0.000]
Warping parameter	0.001
Barrier height	43.5 meV
Distance to barrier	0.0154 Å-1

Electronic properties

Born charges

ZTaij	ux	uy	uz
Px	2.48	0.00	-0.01
Py	0.01	2.90	0.02
Pz	-0.00	0.09	0.07

ZTaij	ux	uy	uz
Px	2.74	-0.01	-0.01
Py	-0.01	1.50	-0.19
Pz	-0.00	-0.08	0.07

ZSij	ux	uy	uz
Px	-2.07	0.00	0.00
Py	0.01	-0.15	-0.07
Pz	0.00	0.00	-0.03

ZSij	ux	uy	uz
Px	-1.81	-0.00	-0.00
Py	-0.00	-0.90	0.09
Pz	0.00	-0.00	-0.09

ZSij	ux	uy	uz
Px	-0.42	-0.06	-0.63
Py	-0.94	-0.63	0.11
Pz	-0.33	0.00	-0.01

ZSij	ux	uy	uz
Px	-0.28	0.02	-0.15
Py	0.54	-1.04	-0.03
Pz	-0.22	-0.00	-0.00

ZSij	ux	uy	uz
Px	-0.37	0.06	0.64
Py	0.95	-0.62	0.11
Pz	0.33	0.00	-0.01

ZSij	ux	uy	uz
Px	-0.27	-0.02	0.15
Py	-0.54	-1.06	-0.03
Pz	0.22	-0.00	-0.01

ZTaij	ux	uy	uz
Px	2.48	0.00	-0.01
Py	0.01	2.90	0.02
Pz	-0.00	0.09	0.07

ZTaij	ux	uy	uz
Px	2.74	-0.01	-0.01
Py	-0.01	1.50	-0.19
Pz	-0.00	-0.08	0.07

ZSij	ux	uy	uz
Px	-2.07	0.00	0.00
Py	0.01	-0.15	-0.07
Pz	0.00	0.00	-0.03

ZSij	ux	uy	uz
Px	-1.81	-0.00	-0.00
Py	-0.00	-0.90	0.09
Pz	0.00	-0.00	-0.09

ZSij	ux	uy	uz
Px	-0.42	-0.06	-0.63
Py	-0.94	-0.63	0.11
Pz	-0.33	0.00	-0.01

ZSij	ux	uy	uz
Px	-0.28	0.02	-0.15
Py	0.54	-1.04	-0.03
Pz	-0.22	-0.00	-0.00

ZSij	ux	uy	uz
Px	-0.37	0.06	0.64
Py	0.95	-0.62	0.11
Pz	0.33	0.00	-0.01

ZSij	ux	uy	uz
Px	-0.27	-0.02	0.15
Py	-0.54	-1.06	-0.03
Pz	0.22	-0.00	-0.01

Miscellaneous

Miscellaneous details
Unique ID	4TaS3-2
Number of atoms	16
Number of species	2
Formula	Ta4S12
Reduced formula	TaS3
Stoichiometry	AB3
Unit cell area [Å2]	33.829
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB3/TaS3/Ta4S12-37dd7efbe023
Old uid	Ta4S12-0ea3fdaac8ff
Space group (bulk in AA-stacking)	P2_1/m
Space group number (bulk in AA-stacking)	11
Point group	2/m
Inversion symmetry	Yes
Layer group number	15
Layer group	p2_1/m11
2D Bravais type	Rectangular (op)
Thickness [Å]	6.237
Structure origin	Lyngby22_LDP

Miscellaneous details
Band gap (PBE) [eV]	0.207
Direct band gap (PBE) [eV]	0.422
gap_dir_nosoc	0.404
Vacuum level [eV]	3.119
Fermi level wrt. vacuum (PBE) [eV]	-4.613
Valence band maximum wrt. vacuum (PBE) [eV]	-4.716
Conduction band minimum wrt. vacuum (PBE) [eV]	-4.509
minhessianeig	-0.000
Dynamically stable	Yes
Energy [eV]	-100.532
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
Energy above convex hull [eV/atom]	0.073
Heat of formation [eV/atom]	-0.771