2AgCl3-2

Stability
Energy above convex hull [eV/atom]	0.229
Heat of formation [eV/atom]	-0.044
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	6.815	0.000	0.000	Yes
2	-3.407	5.902	0.000	Yes
3	-0.000	0.000	18.223	No

Lengths [Å]	6.815	6.815	18.223
Angles [°]	90.000	90.000	120.000

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	80
Layer group	p6/mmm
Space group number (bulk in AA-stacking)	191
Space group (bulk in AA-stacking)	P6/mmm
Point group	6/mmm
Inversion symmetry	Yes

Ag₂Cl₆ (2AgCl3-2)
Heat of formation [eV/atom]	-0.04
Energy above convex hull [eV/atom]	0.23

Minimum eigenvalue of Hessian [eV/Å²]	-4.29

Stiffness tensor eigenvalues
Eigenvalue 0	5.03 N/m
Eigenvalue 1	5.49 N/m
Eigenvalue 2	22.09 N/m


Total magnetic moment [μ_B]	1.445
Magnetic anisotropy energy, xz [meV/unit cell]	2.233
Magnetic anisotropy energy, yz [meV/unit cell]	2.233

Heisenberg model
Nearest neighbor exchange coupling [meV]	14.363
Single-ion anisotropy (out-of-plane) [meV]	0.000
Anisotropic exchange (out-of-plane) [meV]	-1.683
Maximum value of S_z at magnetic sites	0.500
Number of nearest neighbors	3

Atom index	Atom type	Local spin magnetic moment (μ_B)	Local orbital magnetic moment (μ_B)
0	Ag	0.156	0.036
1	Ag	0.156	0.036
2	Cl	0.089	0.009
3	Cl	0.089	0.003
4	Cl	0.089	0.003
5	Cl	0.089	0.009
6	Cl	0.089	0.003
7	Cl	0.089	0.003

Properties
Interband polarizability (x) [Å]	13.734
Interband polarizability (y) [Å]	13.734
Interband polarizability (z) [Å]	0.370
Plasma frequency (x) [eV Å^0.5]	3.058
Plasma frequency (y) [eV Å^0.5]	3.058

Miscellaneous details
Unique ID	2AgCl3-2
Number of atoms	8
Number of species	2
Formula	Ag₂Cl₆
Reduced formula	AgCl₃
Stoichiometry	AB₃
Unit cell area [Å²]	40.222
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB3/AgCl3/Ag2Cl6-5fb64a80cb60
Old uid	Ag2Cl6-5fb64a80cb60
Space group (bulk in AA-stacking)	P6/mmm
Space group number (bulk in AA-stacking)	191
Point group	6/mmm
Inversion symmetry	Yes
Layer group number	80
Layer group	p6/mmm
2D Bravais type	Hexagonal (hp)
Thickness [Å]	3.214
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]	2.348

Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV]	-7.498
minhessianeig	-4.293
Dynamically stable	No
Interband polarizability (x) [Å]	13.734
Interband polarizability (y) [Å]	13.734
Interband polarizability (z) [Å]	0.370
Plasma frequency (x) [eV Å^0.5]	3.058
Plasma frequency (y) [eV Å^0.5]	3.058
Energy [eV]	-16.742
Magnetic	Yes
Total magnetic moment [μ_B]	1.445
Spin axis	x
Magnetic anisotropy energy, xz [meV/unit cell]	2.233
Magnetic anisotropy energy, yz [meV/unit cell]	2.233
Nearest neighbor exchange coupling [meV]	14.363
Anisotropic exchange (out-of-plane) [meV]	-1.683
Single-ion anisotropy (out-of-plane) [meV]	0.000
Maximum value of S_z at magnetic sites	0.500
Number of nearest neighbors	3
Energy above convex hull [eV/atom]	0.229
Heat of formation [eV/atom]	-0.044

Overview: Ag2Cl6