Overview: Cl₂Mn₂

Structure info
Layer group	p4/nmm
Layer group number	64
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.712
Heat of formation [eV/atom]	-0.083
Dynamically stable	No

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

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.502	0.000	0.000	Yes
2	0.000	3.502	0.000	Yes
3	0.000	0.000	18.408	No

Lengths [Å]	3.502	3.502	18.408
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Square (tp)
Layer group number	64
Layer group	p4/nmm
Space group number (bulk in AA-stacking)	129
Space group (bulk in AA-stacking)	P4/nmm
Point group	4/mmm
Inversion symmetry	Yes

Structure data
Formula	Cl2Mn2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	12.262
Thickness [Å]	3.461

Stability

Convex hull

Cl2Mn2 (2ClMn-2)
Heat of formation [eV/atom]	-0.08
Energy above convex hull [eV/atom]	0.71

Monolayers from C2DB
MnCl2 (1MnCl2-1)	-1.06 eV/atom
MnCl2 (1MnCl2-2)	-1.02 eV/atom
Mn3Cl6 (3MnCl2-1)	-1.02 eV/atom
Mn4Cl8 (4MnCl2-1)	-0.99 eV/atom
MnCl2 (1MnCl2-3)	-0.92 eV/atom
Mn2Cl6 (2MnCl3-1)	-0.91 eV/atom
Mn4Cl12 (4MnCl3-1)	-0.88 eV/atom
Mn2Cl6 (2MnCl3-2)	-0.83 eV/atom
Mn2Cl6 (2MnCl3-3)	-0.83 eV/atom
Cl2Mn2 (2ClMn-1)	-0.32 eV/atom
Cl2Mn2, (2ClMn-2)	-0.08 eV/atom

Bulk crystals from OQMD123
Cl2Mn	-1.05 eV/atom
Cl4	0.00 eV/atom
Mn29	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-3.04

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	40.29	35.20	0.00
yy	35.50	39.61	0.00
xy	0.00	0.00	82.86

Stiffness tensor eigenvalues
Eigenvalue 0	4.60 N/m
Eigenvalue 1	75.30 N/m
Eigenvalue 2	82.86 N/m

Basic magnetic properties

Property	Value
Total magnetic moment [μB]	5.522
Magnetic anisotropy energy, xz [meV/unit cell]	-0.736
Magnetic anisotropy energy, yz [meV/unit cell]	-0.736

Heisenberg model	Value
Nearest neighbor exchange coupling [meV]	-8.073
Single-ion anisotropy (out-of-plane) [meV]	0.172
Anisotropic exchange (out-of-plane) [meV]	0.031
Maximum value of Sz at magnetic sites	1.500
Number of nearest neighbors	4

Atom index	Atom type	Local spin magnetic moment (μB)	Local orbital magnetic moment (μB)
0	Cl	0.040	0.001
1	Cl	0.040	0.001
2	Mn	2.648	0.004
3	Mn	2.648	0.004

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.000
Direct band gap (PBE)	0.000
Fermi level wrt. vacuum (PBE)	-4.885

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Cl	-0.57
1	Cl	-0.57
2	Mn	0.57
3	Mn	0.57

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	10.099
Interband polarizability (y) [Å]	10.099
Interband polarizability (z) [Å]	0.438
Plasma frequency (x) [eV Å0.5]	5.534
Plasma frequency (y) [eV Å0.5]	5.534

Miscellaneous

Miscellaneous details
Unique ID	2ClMn-2
Number of atoms	4
Number of species	2
Formula	Cl2Mn2
Reduced formula	ClMn
Stoichiometry	AB
Unit cell area [Å2]	12.262
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/ClMn/Cl2Mn2-17fef7a63d09
Old uid	Cl2Mn2-17fef7a63d09
Space group (bulk in AA-stacking)	P4/nmm
Space group number (bulk in AA-stacking)	129
Point group	4/mmm
Inversion symmetry	Yes
Layer group number	64
Layer group	p4/nmm
2D Bravais type	Square (tp)
Thickness [Å]	3.461
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]	3.399

Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV]	-4.885
minhessianeig	-3.037
Dynamically stable	No
Interband polarizability (x) [Å]	10.099
Interband polarizability (y) [Å]	10.099
Interband polarizability (z) [Å]	0.438
Plasma frequency (x) [eV Å0.5]	5.534
Plasma frequency (y) [eV Å0.5]	5.534
Energy [eV]	-23.337
Magnetic	Yes
Total magnetic moment [μB]	5.522
Spin axis	z
Magnetic anisotropy energy, xz [meV/unit cell]	-0.736
Magnetic anisotropy energy, yz [meV/unit cell]	-0.736
Nearest neighbor exchange coupling [meV]	-8.073
Anisotropic exchange (out-of-plane) [meV]	0.031
Single-ion anisotropy (out-of-plane) [meV]	0.172
Maximum value of Sz at magnetic sites	1.500
Number of nearest neighbors	4
Energy above convex hull [eV/atom]	0.712
Heat of formation [eV/atom]	-0.083