Structure info
Layer group p6/mmm
Layer group number 80
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.075
Heat of formation [eV/atom] -0.831
Dynamically stable No
Basic properties
Magnetic Yes
Band gap (PBE) [eV] 0.006
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.512 0.000 0.000 Yes
2 -3.256 5.639 0.000 Yes
3 -0.000 0.000 17.834 No
Lengths [Å] 6.512 6.512 17.834
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
Structure data
Formula Mn2Cl6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 36.724
Thickness [Å] 3.043

Mn2Cl6 (2MnCl3-3)
Heat of formation [eV/atom] -0.83
Energy above convex hull [eV/atom] 0.07
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

AB3/2MnCl3/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -6.61

Cij (N/m) xx yy xy
xx 36.34 14.46 -0.01
yy 14.46 36.48 -0.01
xy 0.00 0.00 21.74
Stiffness tensor eigenvalues
Eigenvalue 0 21.74 N/m
Eigenvalue 1 21.95 N/m
Eigenvalue 2 50.87 N/m

Total magnetic moment [μB] 8.000
Magnetic anisotropy energy, xz [meV/unit cell] 0.093
Magnetic anisotropy energy, yz [meV/unit cell] 0.094
Heisenberg model
Nearest neighbor exchange coupling [meV] -1.180
Single-ion anisotropy (out-of-plane) [meV] 0.039
Anisotropic exchange (out-of-plane) [meV] -0.023
Maximum value of Sz at magnetic sites 2.000
Number of nearest neighbors 3
Atom index Atom type Local spin magnetic moment (μB) Local orbital magnetic moment (μB)
0 Mn 3.807 -0.003
1 Mn 3.807 -0.003
2 Cl 0.003 0.001
3 Cl 0.003 0.001
4 Cl 0.003 0.001
5 Cl 0.003 0.001
6 Cl 0.003 0.001
7 Cl 0.003 0.001

Key values [eV]
Band gap (PBE) 0.006
Direct band gap (PBE) 0.006
Valence band maximum wrt. vacuum (PBE) -6.732
Conduction band minimum wrt. vacuum (PBE) -6.727
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 Mn 1.44
1 Mn 1.44
2 Cl -0.48
3 Cl -0.48
4 Cl -0.48
5 Cl -0.48
6 Cl -0.48
7 Cl -0.48

AB3/2MnCl3/3/rpa-pol-x.png AB3/2MnCl3/3/rpa-pol-z.png
AB3/2MnCl3/3/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 11.938
Interband polarizability (y) [Å] 11.938
Interband polarizability (z) [Å] 0.330
Plasma frequency (x) [eV Å0.5] 2.059
Plasma frequency (y) [eV Å0.5] 2.059

Miscellaneous details
Unique ID 2MnCl3-3
Number of atoms 8
Number of species 2
Formula Mn2Cl6
Reduced formula MnCl3
Stoichiometry AB3
Unit cell area [Å2] 36.724
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB3/MnCl3/Mn2Cl6-eb1a0a07e5b5
Old uid Mn2Cl6-eb1a0a07e5b5
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] 3.043
Structure origin original03-18
Band gap (PBE) [eV] 0.006
Direct band gap (PBE) [eV] 0.006
gap_dir_nosoc 0.000
Vacuum level [eV] 2.536
Fermi level wrt. vacuum (PBE) [eV] -6.729
Miscellaneous details
Valence band maximum wrt. vacuum (PBE) [eV] -6.732
Conduction band minimum wrt. vacuum (PBE) [eV] -6.727
minhessianeig -6.608
Dynamically stable No
Interband polarizability (x) [Å] 11.938
Interband polarizability (y) [Å] 11.938
Interband polarizability (z) [Å] 0.330
Plasma frequency (x) [eV Å0.5] 2.059
Plasma frequency (y) [eV Å0.5] 2.059
Energy [eV] -36.790
Magnetic Yes
Total magnetic moment [μB] 8.000
Spin axis y
Magnetic anisotropy energy, xz [meV/unit cell] 0.093
Magnetic anisotropy energy, yz [meV/unit cell] 0.094
Nearest neighbor exchange coupling [meV] -1.180
Anisotropic exchange (out-of-plane) [meV] -0.023
Single-ion anisotropy (out-of-plane) [meV] 0.039
Maximum value of Sz at magnetic sites 2.000
Number of nearest neighbors 3
Energy above convex hull [eV/atom] 0.075
Heat of formation [eV/atom] -0.831