Overview: TaS₂

Structure info
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18
ICSD id of parent bulk structure	651083

Stability
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-1.087
Dynamically stable	Yes

Basic properties
Magnetic	No
Out-of-plane dipole [e Å/unit cell]	-0.000
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.341	0.000	0.000	Yes
2	-1.670	2.893	0.000	Yes
3	0.000	-0.000	18.132	No

Lengths [Å]	3.341	3.341	18.132
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	78
Layer group	p-6m2
Space group number (bulk in AA-stacking)	187
Space group (bulk in AA-stacking)	P-6m2
Point group	-6m2
Inversion symmetry	No

Structure data
Formula	TaS2
Stoichiometry	AB2
Number of atoms	3
Unit cell area [Å2]	9.666
Thickness [Å]	3.132

Stability

Convex hull

TaS2 (1TaS2-1)
Heat of formation [eV/atom]	-1.09
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
Ta4S2 (2STa2-1)	-0.62 eV/atom
Ta2S2 (2STa-1)	-0.51 eV/atom
Ta2S2 (2STa-2)	-0.46 eV/atom
Ta2S2 (2STa-3)	-0.45 eV/atom
Ta2S2 (2STa-4)	-0.41 eV/atom
Ta2S2 (2STa-5)	-0.40 eV/atom
Ta2S2 (2STa-6)	-0.39 eV/atom
S2 (2S-1)	0.45 eV/atom
S2 (2S-2)	0.62 eV/atom

Bulk crystals from OQMD123
TaS2	-1.09 eV/atom
Ta6S18	-0.84 eV/atom
Ta12S8	-0.81 eV/atom
S48	0.00 eV/atom
Ta	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	116.77	40.84	0.00
yy	40.69	116.69	0.00
xy	0.00	0.00	76.51

Stiffness tensor eigenvalues
Eigenvalue 0	75.96 N/m
Eigenvalue 1	76.51 N/m
Eigenvalue 2	157.50 N/m

Electronic bands

Band structure and DOS (PBE)

Properties [eV]
Band gap	0.000
Direct band gap	0.000
Vacuum level shift	-0.000
Fermi level wrt. vacuum	-5.932

Fermi surface

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Ta	1.76
1	S	-0.88
2	S	-0.88

Optical polarizability

Properties
Interband polarizability (x) [Å]	3.613
Interband polarizability (y) [Å]	3.613
Interband polarizability (z) [Å]	0.364
Plasma frequency (x) [eV Å0.5]	5.722
Plasma frequency (y) [eV Å0.5]	5.722

Miscellaneous

Miscellaneous details
Unique ID	1TaS2-1
Number of atoms	3
Number of species	2
Formula	TaS2
Reduced formula	TaS2
Stoichiometry	AB2
Unit cell area [Å2]	9.666
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/TaS2/TaS2-9415d3a10af8
Old uid	TaS2-9415d3a10af8
Space group (bulk in AA-stacking)	P-6m2
Space group number (bulk in AA-stacking)	187
Point group	-6m2
Inversion symmetry	No
Layer group number	78
Layer group	p-6m2
2D Bravais type	Hexagonal (hp)
Thickness [Å]	3.132
Structure origin	original03-18
Band gap [eV]	0.000
Direct band gap [eV]	0.000

Miscellaneous details
gap_dir_nosoc	0.000
Vacuum level [eV]	4.299
Fermi level wrt. vacuum [eV]	-5.932
Vacuum level shift [eV]	-0.000
Out-of-plane dipole [e Å/unit cell]	-0.000
minhessianeig	-0.000
Dynamically stable	Yes
Interband polarizability (x) [Å]	3.613
Interband polarizability (y) [Å]	3.613
Interband polarizability (z) [Å]	0.364
Plasma frequency (x) [eV Å0.5]	5.722
Plasma frequency (y) [eV Å0.5]	5.722
Energy [eV]	-21.235
ICSD id of parent bulk structure	651083
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]	0.000
Heat of formation [eV/atom]	-1.087