1AgCl2-3

Stability
Energy above convex hull [eV/atom]	0.195
Heat of formation [eV/atom]	-0.169
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	3.667	-0.000	0.000	Yes
2	-1.834	3.176	0.000	Yes
3	0.000	0.000	18.225	No

Lengths [Å]	3.667	3.667	18.225
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

AgCl₂ (1AgCl2-3)
Heat of formation [eV/atom]	-0.17
Energy above convex hull [eV/atom]	0.20

Minimum eigenvalue of Hessian [eV/Å²]	-6.27

Stiffness tensor eigenvalues
Eigenvalue 0	-99.10 N/m
Eigenvalue 1	-29.58 N/m
Eigenvalue 2	40.98 N/m


Total magnetic moment [μ_B]	0.981
Magnetic anisotropy energy, xz [meV/unit cell]	0.217
Magnetic anisotropy energy, yz [meV/unit cell]	0.217

Heisenberg model
Nearest neighbor exchange coupling [meV]	27.512
Single-ion anisotropy (out-of-plane) [meV]	0.000
Anisotropic exchange (out-of-plane) [meV]	0.045
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	0.295	0.083
1	Cl	0.164	-0.002
2	Cl	0.164	-0.002

Properties
Interband polarizability (x) [Å]	28.595
Interband polarizability (y) [Å]	28.595
Interband polarizability (z) [Å]	0.385
Plasma frequency (x) [eV Å^0.5]	2.036
Plasma frequency (y) [eV Å^0.5]	2.036

Miscellaneous details
Unique ID	1AgCl2-3
Number of atoms	3
Number of species	2
Formula	AgCl₂
Reduced formula	AgCl₂
Stoichiometry	AB₂
Unit cell area [Å²]	11.648
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/AgCl2/AgCl2-5d923329973d
Old uid	AgCl2-5d923329973d
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]	3.234
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]	3.094

Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV]	-7.290
minhessianeig	-6.272
Dynamically stable	No
Interband polarizability (x) [Å]	28.595
Interband polarizability (y) [Å]	28.595
Interband polarizability (z) [Å]	0.385
Plasma frequency (x) [eV Å^0.5]	2.036
Plasma frequency (y) [eV Å^0.5]	2.036
Energy [eV]	-6.916
Magnetic	Yes
Total magnetic moment [μ_B]	0.981
Spin axis	y
Magnetic anisotropy energy, xz [meV/unit cell]	0.217
Magnetic anisotropy energy, yz [meV/unit cell]	0.217
Nearest neighbor exchange coupling [meV]	27.512
Anisotropic exchange (out-of-plane) [meV]	0.045
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]	0.195
Heat of formation [eV/atom]	-0.169

Overview: AgCl2