1AgCl2-1

Stability
Energy above convex hull [eV/atom]	0.078
Heat of formation [eV/atom]	-0.286
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	3.862	0.000	0.000	Yes
2	-1.931	3.345	0.000	Yes
3	-0.000	0.000	17.768	No

Lengths [Å]	3.862	3.862	17.768
Angles [°]	90.000	90.000	120.000

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

AgCl₂ (1AgCl2-1)
Heat of formation [eV/atom]	-0.29
Energy above convex hull [eV/atom]	0.08

Minimum eigenvalue of Hessian [eV/Å²]	-2.60

Stiffness tensor eigenvalues
Eigenvalue 0	-229.31 N/m
Eigenvalue 1	-181.65 N/m
Eigenvalue 2	24.90 N/m


Total magnetic moment [μ_B]	0.975
Magnetic anisotropy energy, xz [meV/unit cell]	-0.049
Magnetic anisotropy energy, yz [meV/unit cell]	-0.047

Heisenberg model
Nearest neighbor exchange coupling [meV]	23.345
Single-ion anisotropy (out-of-plane) [meV]	0.000
Anisotropic exchange (out-of-plane) [meV]	0.040
Maximum value of S_z at magnetic sites	0.500
Number of nearest neighbors	6

Atom index	Atom type	Local spin magnetic moment (μ_B)	Local orbital magnetic moment (μ_B)
0	Ag	0.346	0.068
1	Cl	0.149	-0.000
2	Cl	0.149	-0.000

Properties
Interband polarizability (x) [Å]	113.178
Interband polarizability (y) [Å]	113.178
Interband polarizability (z) [Å]	0.384
Plasma frequency (x) [eV Å^0.5]	3.188
Plasma frequency (y) [eV Å^0.5]	3.188

Miscellaneous details
Unique ID	1AgCl2-1
Number of atoms	3
Number of species	2
Formula	AgCl₂
Reduced formula	AgCl₂
Stoichiometry	AB₂
Unit cell area [Å²]	12.918
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/AgCl2/AgCl2-cd8d815e268d
Old uid	AgCl2-cd8d815e268d
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]	2.791
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]	2.850

Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV]	-7.089
minhessianeig	-2.597
Dynamically stable	No
Interband polarizability (x) [Å]	113.178
Interband polarizability (y) [Å]	113.178
Interband polarizability (z) [Å]	0.384
Plasma frequency (x) [eV Å^0.5]	3.188
Plasma frequency (y) [eV Å^0.5]	3.188
Energy [eV]	-7.269
Magnetic	Yes
Total magnetic moment [μ_B]	0.975
Spin axis	z
Magnetic anisotropy energy, xz [meV/unit cell]	-0.049
Magnetic anisotropy energy, yz [meV/unit cell]	-0.047
Nearest neighbor exchange coupling [meV]	23.345
Anisotropic exchange (out-of-plane) [meV]	0.040
Single-ion anisotropy (out-of-plane) [meV]	0.000
Maximum value of S_z at magnetic sites	0.500
Number of nearest neighbors	6
Energy above convex hull [eV/atom]	0.078
Heat of formation [eV/atom]	-0.286

Overview: AgCl2