Overview: Ta₂S₆

Structure info
Layer group	pmmn
Layer group number	46
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.044
Heat of formation [eV/atom]	-0.800
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.982	-0.000	0.000	Yes
2	-0.000	3.364	0.000	Yes
3	0.000	0.000	20.873	No

Lengths [Å]	4.982	3.364	20.873
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	46
Layer group	pmmn
Space group number (bulk in AA-stacking)	59
Space group (bulk in AA-stacking)	Pmmn
Point group	mmm
Inversion symmetry	Yes

Structure data
Formula	Ta2S6
Stoichiometry	AB3
Number of atoms	8
Unit cell area [Å2]	16.760
Thickness [Å]	5.748

Stability

Convex hull

Ta2S6 (2TaS3-1)
Heat of formation [eV/atom]	-0.80
Energy above convex hull [eV/atom]	0.04

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	181.34	23.96	0.00
yy	23.13	177.84	0.00
xy	0.00	0.00	81.33

Stiffness tensor eigenvalues
Eigenvalue 0	81.33 N/m
Eigenvalue 1	155.98 N/m
Eigenvalue 2	203.20 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.000
Direct band gap (PBE)	0.000
Fermi level wrt. vacuum (PBE)	-4.925

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Ta	1.97
1	Ta	1.97
2	S	-0.89
3	S	-0.89
4	S	-0.54
5	S	-0.53
6	S	-0.53
7	S	-0.54

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	47.427
Interband polarizability (y) [Å]	9.623
Interband polarizability (z) [Å]	0.573
Plasma frequency (x) [eV Å0.5]	5.869
Plasma frequency (y) [eV Å0.5]	16.591

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.2	3
Mode 2	59.3	1
Mode 3	84.9	1
Mode 4	119.1	1
Mode 5	162.	1
Mode 6	165.8	1
Mode 7	194.8	1
Mode 8	205.9	1
Mode 9	234.1	1
Mode 10	247.8	1
Mode 11	255.5	1
Mode 12	262.9	1
Mode 13	277.	2
Mode 14	294.4	1
Mode 15	321.8	1
Mode 16	328.1	1
Mode 17	347.1	1
Mode 18	354.7	1
Mode 19	363.3	1
Mode 20	398.2	2

Miscellaneous

Miscellaneous details
Unique ID	2TaS3-1
Number of atoms	8
Number of species	2
Formula	Ta2S6
Reduced formula	TaS3
Stoichiometry	AB3
Unit cell area [Å2]	16.760
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB3/TaS3/Ta2S6-988c4557d087
Old uid	Ta2S6-988c4557d087
Space group (bulk in AA-stacking)	Pmmn
Space group number (bulk in AA-stacking)	59
Point group	mmm
Inversion symmetry	Yes
Layer group number	46
Layer group	pmmn
2D Bravais type	Rectangular (op)
Thickness [Å]	5.748
Structure origin	original03-18
Band gap (PBE) [eV]	0.000

Miscellaneous details
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	5.575
Fermi level wrt. vacuum (PBE) [eV]	-4.925
minhessianeig	-0.000
Dynamically stable	Yes
Interband polarizability (x) [Å]	47.427
Interband polarizability (y) [Å]	9.623
Interband polarizability (z) [Å]	0.573
Plasma frequency (x) [eV Å0.5]	5.869
Plasma frequency (y) [eV Å0.5]	16.591
Energy [eV]	-50.501
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]	0.044
Heat of formation [eV/atom]	-0.800