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
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

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 Mn2Cl2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 12.262
Thickness [Å] 3.461

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

AB/2ClMn/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -3.04

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

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
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

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

AB/2ClMn/2/fermi_surface.png

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

AB/2ClMn/2/rpa-pol-x.png AB/2ClMn/2/rpa-pol-z.png
AB/2ClMn/2/rpa-pol-y.png
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 details
Unique ID 2ClMn-2
Number of atoms 4
Number of species 2
Formula Mn2Cl2
Reduced formula MnCl
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