Atoms: MnCl₂

Structure info
Layer group	p-4m2
Layer group number	59
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.035
Heat of formation [eV/atom]	-1.025
Dynamically stable	Yes

Basic properties
Magnetic state	FM
Band gap [eV]	2.025
Band gap (HSE06) [eV]	5.019

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.910	-0.000	0.000	Yes
2	-0.000	3.910	0.000	Yes
3	0.000	-0.000	18.408	No

Lengths [Å]	3.910	3.910	18.408
Angles [°]	90.000	90.000	90.000

Convex hull

MnCl2 (1MnCl2-2)
Heat of formation [eV/atom]	-1.02
Energy above convex hull [eV/atom]	0.04

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

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	16.76	-0.29	0.00
yy	-1.04	16.67	0.00
xy	0.00	0.00	1.79

Stiffness tensor eigenvalues
Eigenvalue 0	1.79 N/m
Eigenvalue 1	16.17 N/m
Eigenvalue 2	17.27 N/m

Phonons

Property	Value
Minimum eigenvalue of Hessian [eV/Ų]	-0.00

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	-0.94	-1.00	-0.00
M	0.83	0.78	0.00
X	-2.51	-0.00	-0.00
kVBM	-0.94	-1.00	-0.00

	xx	yy	xy
Band Gap	1.27	1.33	0.27

DCB (eV)	xx	yy	xy
Γ	1.26	1.23	-0.00
M	-0.10	-0.09	0.00
X	0.56	-2.44	0.00
kCBM	0.33	0.33	0.27

Band structure and DOS

Basic magnetic properties

Property	Value
Magnetic state	FM
Total magnetic moment [μB]	5.000
Magnetic anisotropy energy, xz [meV/unit cell]	-0.048
Magnetic anisotropy energy, yz [meV/unit cell]	-0.048

Heisenberg model	Value
Nearest neighbor exchange coupling [meV]	-4.805
Single-ion anisotropy (out-of-plane) [meV]	0.006
Anisotropic exchange (out-of-plane) [meV]	0.001
Maximum value of Sz at magnetic sites	2.500
Number of nearest neighbors	4

Atom index	Atom type	Local spin magnetic moment (μB)	Local orbital magnetic moment (μB)
0	Mn	4.441	0.005
1	Cl	0.058	0.001
2	Cl	0.058	0.001

Effective masses

Property (VBM)	Value
Min eff. mass	1.18 m0
Max eff. mass	1.25 m0
DOS eff. mass	1.21 m0
Crystal coordinates	[-0.000, 0.000]
Warping parameter	-0.012
Barrier height	> 11.1 meV
Distance to barrier	> 0.016 Å-1

Property (CBM)	Value
Min eff. mass	1.86 m0
Max eff. mass	4.45 m0
DOS eff. mass	2.88 m0
Crystal coordinates	[0.375, 0.375]
Warping parameter	0.001
Barrier height	> 8.1 meV
Distance to barrier	> 0.0163 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	5.02
KVP: Direct band gap (HSE06) [eV]	5.02
Valence band maximum wrt. vacuum level (HSE06)	-7.81 eV
Conduction band minimum wrt. vacuum level (HSE06)	-2.79 eV

Born charges

ZMnij	ux	uy	uz
Px	2.26	-0.00	0.00
Py	-0.00	2.26	-0.00
Pz	0.00	0.00	0.63

ZClij	ux	uy	uz
Px	-1.77	-0.00	-0.00
Py	-0.00	-0.49	0.00
Pz	0.00	-0.00	-0.32

ZClij	ux	uy	uz
Px	-0.49	-0.00	-0.00
Py	0.00	-1.77	0.00
Pz	-0.00	0.00	-0.32

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	0.810
Static interband polarizability at (y) [Å]	0.810
Static interband polarizability at (z) [Å]	0.264
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	1.58
Phonons only (y)	1.58
Phonons only (z)	0.04
Total (phonons + electrons) (x)	2.39
Total (phonons + electrons) (y)	2.39
Total (phonons + electrons) (z)	0.30

Bader charges

#	Chemical symbol	Charges [|e|]
0	Mn	1.31
1	Cl	-0.65
2	Cl	-0.65

Piezoelectric tensor

cij (e/Ådim-1)	xx	yy	xy
x	-0.00	-0.00	0.00
y	0.00	0.00	-0.00
z	-0.01	0.02	0.00

cclampedij (e/Ådim-1)	xx	yy	xy
x	0.00	-0.00	0.00
y	-0.00	-0.00	-0.00
z	0.03	-0.03	0.00

Spin spirals

Property	Value
Qmin	[0.5 0.5 0. ]
Bandgap(Qmin) (eV)	2.36
Spiral bandwidth (meV)	137.6

Spin spirals

Property	Value
Spinorbit bandwidth (meV)	0.0
Spinorbit Minimum (θ, φ)	(90.0, 226.0)

Miscellaneous

Miscellaneous details
Unique ID	1MnCl2-2
Number of atoms	3
Number of species	2
Formula	MnCl2
Reduced formula	MnCl2
Stoichiometry	AB2
Unit cell area [Å2]	15.289
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/MnCl2/MnCl2-8eec64049548
Old uid	MnCl2-8eec64049548
Inversion symmetry	No
Layer group	p-4m2
Layer group number	59
Structure origin	original03-18
Band gap [eV]	2.025
gap_dir	2.229
gap_dir_nosoc	2.233
Vacuum level [eV]	2.236
Fermi level [eV]	-3.123
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	5.019
gap_dir_hse	5.019
vbm_hse	-5.570
cbm_hse	-0.551

Miscellaneous details
Static interband polarizability at (x) [Å]	0.810
Static interband polarizability at (y) [Å]	0.810
Static interband polarizability at (z) [Å]	0.264
Static polarizability (phonons) (x) [Å]	1.575
Static polarizability (phonons + electrons) (x) [Å]	2.385
Static polarizability (phonons) (y) [Å]	1.579
Static polarizability (phonons + electrons) (y) [Å]	2.389
Static polarizability (phonons) (z) [Å]	0.039
Static polarizability (phonons + electrons) (z) [Å]	0.303
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-16.362
Magnetic state	FM
Total magnetic moment [μB]	5.000
Spin axis	z
Magnetic anisotropy energy, xz [meV/unit cell]	-0.048
Magnetic anisotropy energy, yz [meV/unit cell]	-0.048
Nearest neighbor exchange coupling [meV]	-4.805
Anisotropic exchange (out-of-plane) [meV]	0.001
Single-ion anisotropy (out-of-plane) [meV]	0.006
Maximum value of Sz at magnetic sites	2.500
Number of nearest neighbors	4
Energy above convex hull [eV/atom]	0.035
Heat of formation [eV/atom]	-1.025