Overview: TaS₂

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18
COD id of parent bulk structure	COD 1538041
ICSD id of parent bulk structure	ICSD 52117
Mono/few-layer report(s)	10.1021/acs.chemmater.6b02334

Stability
Energy above convex hull [eV/atom]	0.020
Heat of formation [eV/atom]	-1.067
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	3.381	0.000	0.000	Yes
2	-1.691	2.928	0.000	Yes
3	0.000	0.000	18.059	No

Lengths [Å]	3.381	3.381	18.059
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	72
Layer group	p-3m1
Space group number (bulk in AA-stacking)	164
Space group (bulk in AA-stacking)	P-3m1
Point group	-3m
Inversion symmetry	Yes

Structure data
Formula	TaS2
Stoichiometry	AB2
Number of atoms	3
Unit cell area [Å2]	9.903
Thickness [Å]	3.067

Stability

Convex hull

TaS2 (1TaS2-2)
Heat of formation [eV/atom]	-1.07
Energy above convex hull [eV/atom]	0.02

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	92.76	23.23	0.00
yy	22.76	92.76	0.01
xy	0.00	0.00	69.99

Stiffness tensor eigenvalues
Eigenvalue 0	69.76 N/m
Eigenvalue 1	69.99 N/m
Eigenvalue 2	115.75 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)	-5.083

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Ta	1.85
1	S	-0.93
2	S	-0.93

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	5.592
Interband polarizability (y) [Å]	5.592
Interband polarizability (z) [Å]	0.358
Plasma frequency (x) [eV Å0.5]	8.785
Plasma frequency (y) [eV Å0.5]	8.785

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	216.	2
Mode 3	262.8	2
Mode 4	367.2	1
Mode 5	371.2	1

Miscellaneous

Miscellaneous details
Unique ID	1TaS2-2
Number of atoms	3
Number of species	2
Formula	TaS2
Reduced formula	TaS2
Stoichiometry	AB2
Unit cell area [Å2]	9.903
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/TaS2/TaS2-593facf20319
Old uid	TaS2-593facf20319
Space group (bulk in AA-stacking)	P-3m1
Space group number (bulk in AA-stacking)	164
Point group	-3m
Inversion symmetry	Yes
Layer group number	72
Layer group	p-3m1
2D Bravais type	Hexagonal (hp)
Thickness [Å]	3.067
Structure origin	original03-18
Band gap (PBE) [eV]	0.000
Direct band gap (PBE) [eV]	0.000

Miscellaneous details
gap_dir_nosoc	0.000
Vacuum level [eV]	4.196
Fermi level wrt. vacuum (PBE) [eV]	-5.083
minhessianeig	-0.000
Dynamically stable	Yes
Interband polarizability (x) [Å]	5.592
Interband polarizability (y) [Å]	5.592
Interband polarizability (z) [Å]	0.358
Plasma frequency (x) [eV Å0.5]	8.785
Plasma frequency (y) [eV Å0.5]	8.785
Energy [eV]	-21.175
ICSD id of parent bulk structure	ICSD 52117
COD id of parent bulk structure	COD 1538041
Mono/few-layer report(s)	10.1021/acs.chemmater.6b02334
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]	0.020
Heat of formation [eV/atom]	-1.067