Overview: MnCl₂

Structure info
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.136
Heat of formation [eV/atom]	-0.924
Dynamically stable	No

Basic properties
Magnetic	Yes
Band gap (PBE) [eV]	1.713

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.560	-0.000	0.000	Yes
2	-1.780	3.083	0.000	Yes
3	-0.000	0.000	17.959	No

Lengths [Å]	3.560	3.560	17.959
Angles [°]	90.000	90.000	120.000

Crystal structure

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

Structure data
Formula	MnCl2
Stoichiometry	AB2
Number of atoms	3
Unit cell area [Å2]	10.976
Thickness [Å]	3.114

Stability

Convex hull

MnCl2 (1MnCl2-3)
Heat of formation [eV/atom]	-0.92
Energy above convex hull [eV/atom]	0.14

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]

-0.16

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	47.73	17.14	0.08
yy	17.05	47.77	0.05
xy	0.00	0.00	29.77

Stiffness tensor eigenvalues
Eigenvalue 0	29.77 N/m
Eigenvalue 1	30.65 N/m
Eigenvalue 2	64.84 N/m

Basic magnetic properties

Property	Value
Total magnetic moment [μB]	5.000
Magnetic anisotropy energy, xz [meV/unit cell]	-0.102
Magnetic anisotropy energy, yz [meV/unit cell]	-0.102

Heisenberg model	Value
Nearest neighbor exchange coupling [meV]	-2.301
Single-ion anisotropy (out-of-plane) [meV]	0.022
Anisotropic exchange (out-of-plane) [meV]	-0.001
Maximum value of Sz at magnetic sites	2.500
Number of nearest neighbors	6

Atom index	Atom type	Local spin magnetic moment (μB)	Local orbital magnetic moment (μB)
0	Mn	4.454	0.004
1	Cl	0.073	0.002
2	Cl	0.073	0.002

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	1.713
Direct band gap (PBE)	1.713
Valence band maximum wrt. vacuum (PBE)	-6.756
Conduction band minimum wrt. vacuum (PBE)	-5.042

Effective masses

Property (VBM)	Value
Min eff. mass	3.52 m0
Max eff. mass	5.80 m0
DOS eff. mass	4.52 m0
Crystal coordinates	[0.493, 0.014]
Warping parameter	-0.001
Barrier height	> 8.4 meV
Distance to barrier	> 0.0204 Å-1

Property (CBM)	Value
Min eff. mass	1.59 m0
Max eff. mass	11.52 m0
DOS eff. mass	4.28 m0
Crystal coordinates	[0.495, 0.011]
Warping parameter	0.000
Barrier height	> 6.2 meV
Distance to barrier	> 0.0203 Å-1

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Mn	1.29
1	Cl	-0.64
2	Cl	-0.65

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	1.253
Interband polarizability (y) [Å]	1.253
Interband polarizability (z) [Å]	0.324
Plasma frequency (x) [eV Å0.5]	0.000
Plasma frequency (y) [eV Å0.5]	0.000

Optical absorption (BSE and RPA)

Exciton binding energy (BSE) [eV]

0.59

Miscellaneous

Miscellaneous details
Unique ID	1MnCl2-3
Number of atoms	3
Number of species	2
Formula	MnCl2
Reduced formula	MnCl2
Stoichiometry	AB2
Unit cell area [Å2]	10.976
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/MnCl2/MnCl2-36192c4a6b20
Old uid	MnCl2-36192c4a6b20
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]	3.114
Structure origin	original03-18
Band gap (PBE) [eV]	1.713
Direct band gap (PBE) [eV]	1.713
gap_dir_nosoc	1.714
Vacuum level [eV]	3.232
Fermi level wrt. vacuum (PBE) [eV]	-5.899

Miscellaneous details
Valence band maximum wrt. vacuum (PBE) [eV]	-6.756
Conduction band minimum wrt. vacuum (PBE) [eV]	-5.042
minhessianeig	-0.157
Dynamically stable	No
E_B	0.589
Interband polarizability (x) [Å]	1.253
Interband polarizability (y) [Å]	1.253
Interband polarizability (z) [Å]	0.324
Plasma frequency (x) [eV Å0.5]	0.000
Plasma frequency (y) [eV Å0.5]	0.000
Energy [eV]	-16.057
Magnetic	Yes
Total magnetic moment [μB]	5.000
Spin axis	z
Magnetic anisotropy energy, xz [meV/unit cell]	-0.102
Magnetic anisotropy energy, yz [meV/unit cell]	-0.102
Nearest neighbor exchange coupling [meV]	-2.301
Anisotropic exchange (out-of-plane) [meV]	-0.001
Single-ion anisotropy (out-of-plane) [meV]	0.022
Maximum value of Sz at magnetic sites	2.500
Number of nearest neighbors	6
Energy above convex hull [eV/atom]	0.136
Heat of formation [eV/atom]	-0.924