2STa-6

Stability
Energy above convex hull [eV/atom]	0.563
Heat of formation [eV/atom]	-0.386
Dynamically stable	No

Basic properties
Magnetic	Yes
Band gap (PBE) [eV]	0.000

Repeat: Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.203	-0.000	0.000	Yes
2	-1.601	2.773	0.000	Yes
3	-0.000	0.000	20.915	No

Lengths [Å]	3.203	3.203	20.915
Angles [°]	90.000	90.000	120.000

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

S₂Ta₂ (2STa-6)
Heat of formation [eV/atom]	-0.39
Energy above convex hull [eV/atom]	0.56

Minimum eigenvalue of Hessian [eV/Å²]	-1.89

Stiffness tensor eigenvalues
Eigenvalue 0	125.30 N/m
Eigenvalue 1	126.05 N/m
Eigenvalue 2	156.64 N/m


Total magnetic moment [μ_B]	0.741
Magnetic anisotropy energy, xz [meV/unit cell]	-0.083
Magnetic anisotropy energy, yz [meV/unit cell]	-0.044

Heisenberg model
Nearest neighbor exchange coupling [meV]	4.441
Single-ion anisotropy (out-of-plane) [meV]	0.000
Anisotropic exchange (out-of-plane) [meV]	0.094
Maximum value of S_z at magnetic sites	0.500
Number of nearest neighbors	7

Atom index	Atom type	Local spin magnetic moment (μ_B)	Local orbital magnetic moment (μ_B)
0	Ta	0.229	-0.010
1	Ta	0.229	-0.010
2	S	0.026	0.001
3	S	0.026	0.001

Properties
Interband polarizability (x) [Å]	13.719
Interband polarizability (y) [Å]	13.719
Interband polarizability (z) [Å]	0.841
Plasma frequency (x) [eV Å^0.5]	6.483
Plasma frequency (y) [eV Å^0.5]	6.483

Miscellaneous details
Unique ID	2STa-6
Number of atoms	4
Number of species	2
Formula	Ta₂S₂
Reduced formula	TaS
Stoichiometry	AB
Unit cell area [Å²]	8.882
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/STa/S2Ta2-29c9b74a40e0
Old uid	S2Ta2-29c9b74a40e0
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]	5.913
Structure origin	original03-18
Band gap (PBE) [eV]	0.000
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	5.740

Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV]	-5.316
minhessianeig	-1.887
Dynamically stable	No
Interband polarizability (x) [Å]	13.719
Interband polarizability (y) [Å]	13.719
Interband polarizability (z) [Å]	0.841
Plasma frequency (x) [eV Å^0.5]	6.483
Plasma frequency (y) [eV Å^0.5]	6.483
Energy [eV]	-29.333
Magnetic	Yes
Total magnetic moment [μ_B]	0.741
Spin axis	z
Magnetic anisotropy energy, xz [meV/unit cell]	-0.083
Magnetic anisotropy energy, yz [meV/unit cell]	-0.044
Nearest neighbor exchange coupling [meV]	4.441
Anisotropic exchange (out-of-plane) [meV]	0.094
Single-ion anisotropy (out-of-plane) [meV]	0.000
Maximum value of S_z at magnetic sites	0.500
Number of nearest neighbors	7
Energy above convex hull [eV/atom]	0.563
Heat of formation [eV/atom]	-0.386

Overview: S2Ta2