2STa-5

Stability
Energy above convex hull [eV/atom]	0.551
Heat of formation [eV/atom]	-0.398
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	3.216	-0.000	0.000	Yes
2	-1.608	2.785	0.000	Yes
3	0.000	0.000	20.670	No

Lengths [Å]	3.216	3.216	20.670
Angles [°]	90.000	90.000	120.001

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

S₂Ta₂ (2STa-5)
Heat of formation [eV/atom]	-0.40
Energy above convex hull [eV/atom]	0.55

Minimum eigenvalue of Hessian [eV/Å²]	-1.68

Stiffness tensor eigenvalues
Eigenvalue 0	110.53 N/m
Eigenvalue 1	122.79 N/m
Eigenvalue 2	222.65 N/m


Total magnetic moment [μ_B]	0.377
Magnetic anisotropy energy, xz [meV/unit cell]	0.159
Magnetic anisotropy energy, yz [meV/unit cell]	0.164

Heisenberg model
Nearest neighbor exchange coupling [meV]	1.374
Single-ion anisotropy (out-of-plane) [meV]	0.000
Anisotropic exchange (out-of-plane) [meV]	-0.048
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	0.102	-0.078
1	S	0.015	-0.004
2	S	0.015	-0.004
3	Ta	0.102	-0.078

Properties
Interband polarizability (x) [Å]	27.088
Interband polarizability (y) [Å]	27.132
Interband polarizability (z) [Å]	0.601
Plasma frequency (x) [eV Å^0.5]	6.353
Plasma frequency (y) [eV Å^0.5]	6.366

Miscellaneous details
Unique ID	2STa-5
Number of atoms	4
Number of species	2
Formula	Ta₂S₂
Reduced formula	TaS
Stoichiometry	AB
Unit cell area [Å²]	8.954
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/STa/S2Ta2-10321bd326e0
Old uid	S2Ta2-10321bd326e0
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]	5.856
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]	5.751

Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV]	-5.172
minhessianeig	-1.677
Dynamically stable	No
Interband polarizability (x) [Å]	27.088
Interband polarizability (y) [Å]	27.132
Interband polarizability (z) [Å]	0.601
Plasma frequency (x) [eV Å^0.5]	6.353
Plasma frequency (y) [eV Å^0.5]	6.366
Energy [eV]	-29.381
Magnetic	Yes
Total magnetic moment [μ_B]	0.377
Spin axis	y
Magnetic anisotropy energy, xz [meV/unit cell]	0.159
Magnetic anisotropy energy, yz [meV/unit cell]	0.164
Nearest neighbor exchange coupling [meV]	1.374
Anisotropic exchange (out-of-plane) [meV]	-0.048
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]	0.551
Heat of formation [eV/atom]	-0.398

Overview: S2Ta2