Overview: Ta₄S₁₂

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

Stability
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-0.844
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.160
Band gap (HSE06) [eV]	0.823

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.404	0.000	0.000	Yes
2	0.000	11.456	0.000	Yes
3	-0.000	-0.000	36.862	No

Lengths [Å]	3.404	11.456	36.862
Angles [°]	90.000	90.000	90.000

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]	39.000
Thickness [Å]	6.603

Stability

Convex hull

Ta4S12 (4TaS3-1)
Heat of formation [eV/atom]	-0.84
Energy above convex hull [eV/atom]	0.00

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

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	142.38	23.82	-0.00
yy	22.36	126.78	-0.00
xy	-0.00	0.00	83.59

Stiffness tensor eigenvalues
Eigenvalue 0	83.59 N/m
Eigenvalue 1	110.22 N/m
Eigenvalue 2	158.94 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.160
Direct band gap (PBE)	0.222
Valence band maximum wrt. vacuum (PBE)	-5.747
Conduction band minimum wrt. vacuum (PBE)	-5.587

Electronic band structure (HSE06@PBE)

Key values [eV]
Band gap (HSE06)	0.823
Direct band gap (HSE06)	0.884
Valence band maximum wrt. vacuum (HSE06)	-6.181
Conduction band minimum wrt. vacuum (HSE06)	-5.358

Effective masses

Property (VBM)	Value
Min eff. mass	0.17 m0
Max eff. mass	2.11 m0
DOS eff. mass	0.61 m0
Crystal coordinates	[0.000, 0.000]
Warping parameter	-0.002
Barrier height	> 20.6 meV
Distance to barrier	> 0.0184 Å-1

Property (CBM)	Value
Min eff. mass	0.44 m0
Max eff. mass	0.64 m0
DOS eff. mass	0.52 m0
Crystal coordinates	[0.000, 0.500]
Warping parameter	0.003
Barrier height	> 78.3 meV
Distance to barrier	> 0.0184 Å-1

Electronic properties

Born charges

ZTaij	ux	uy	uz
Px	7.37	-0.00	0.00
Py	-0.00	2.98	0.24
Pz	-0.00	-0.01	0.22

ZSij	ux	uy	uz
Px	-2.71	-0.00	0.00
Py	0.00	-2.66	0.03
Pz	0.00	0.03	-0.04

ZSij	ux	uy	uz
Px	-2.48	-0.00	0.00
Py	0.00	-2.42	0.03
Pz	-0.00	0.18	-0.18

ZSij	ux	uy	uz
Px	-1.59	-0.00	-0.00
Py	-0.00	3.51	-2.43
Pz	-0.00	-0.26	0.04

ZTaij	ux	uy	uz
Px	7.37	0.00	0.00
Py	-0.00	2.98	0.24
Pz	0.00	-0.01	0.22

ZSij	ux	uy	uz
Px	-2.71	-0.00	0.00
Py	-0.00	-2.66	0.03
Pz	0.00	0.03	-0.04

ZSij	ux	uy	uz
Px	-2.48	0.00	-0.00
Py	0.00	-2.42	0.03
Pz	0.00	0.18	-0.18

ZSij	ux	uy	uz
Px	-1.59	0.00	-0.00
Py	0.00	3.51	-2.43
Pz	0.00	-0.26	0.04

ZTaij	ux	uy	uz
Px	6.14	-0.00	-0.00
Py	0.00	1.32	2.01
Pz	0.00	0.03	0.31

ZSij	ux	uy	uz
Px	-3.47	-0.00	-0.00
Py	-0.00	-1.04	-1.29
Pz	-0.00	-0.04	-0.08

ZSij	ux	uy	uz
Px	-1.54	-0.00	-0.00
Py	-0.00	-1.02	1.60
Pz	-0.00	0.08	-0.16

ZSij	ux	uy	uz
Px	-1.73	0.00	-0.00
Py	0.00	-0.66	-0.19
Pz	0.00	-0.01	-0.11

ZTaij	ux	uy	uz
Px	6.14	0.00	0.00
Py	0.00	1.32	2.01
Pz	0.00	0.03	0.31

ZSij	ux	uy	uz
Px	-3.47	-0.00	0.00
Py	-0.00	-1.04	-1.29
Pz	0.00	-0.04	-0.08

ZSij	ux	uy	uz
Px	-1.54	-0.00	0.00
Py	-0.00	-1.02	1.60
Pz	-0.00	0.08	-0.16

ZSij	ux	uy	uz
Px	-1.73	-0.00	-0.00
Py	-0.00	-0.66	-0.19
Pz	-0.00	-0.01	-0.11

Miscellaneous

Miscellaneous details
Unique ID	4TaS3-1
Number of atoms	16
Number of species	2
Formula	Ta4S12
Reduced formula	TaS3
Stoichiometry	AB3
Unit cell area [Å2]	39.000
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB3/TaS3/Ta4S12-86534fd17658
Old uid	Ta4S12-acc8cbf1a819
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]	6.603
Structure origin	Lyngby22_LDP
Band gap (PBE) [eV]	0.160
Direct band gap (PBE) [eV]	0.222

Miscellaneous details
gap_dir_nosoc	0.273
Vacuum level [eV]	2.691
Fermi level wrt. vacuum (PBE) [eV]	-5.667
Valence band maximum wrt. vacuum (PBE) [eV]	-5.747
Conduction band minimum wrt. vacuum (PBE) [eV]	-5.587
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	0.823
Direct band gap (HSE06) [eV]	0.884
Fermi level wrt. vacuum (HSE) [eV]	-5.770
Valence band maximum wrt. vacuum (HSE06) [eV]	-6.181
Conduction band minimum wrt. vacuum (HSE06) [eV]	-5.358
Energy [eV]	-101.702
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]	0.000
Heat of formation [eV/atom]	-0.844