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Structure info
Layer group c211
Layer group number 10
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.039
Heat of formation [eV/atom] -1.021
Dynamically stable Yes
Basic properties
Magnetic Yes
Band gap (PBE) [eV] 1.910
Band gap (HSE06) [eV] 4.962
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 8.033 0.126 0.000 Yes
2 -4.119 6.310 0.000 Yes
3 -0.000 -0.000 18.422 No
Lengths [Å] 8.034 7.535 18.422
Angles [°] 90.000 90.000 122.239

Symmetries
2D Bravais type Centered rectangular (oc)
Layer group number 10
Layer group c211
Space group number (bulk in AA-stacking) 5
Space group (bulk in AA-stacking) C2
Point group 2
Inversion symmetry No
Structure data
Formula Mn3Cl6
Stoichiometry AB2
Number of atoms 9
Unit cell area [Å2] 51.206
Thickness [Å] 3.357

Mn3Cl6 (3MnCl2-1)
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

AB2/3MnCl2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.01

Cij (N/m) xx yy xy
xx 3.07 2.84 -0.50
yy 2.88 8.89 -0.13
xy -0.11 0.00 6.29
Stiffness tensor eigenvalues
Eigenvalue 0 1.89 N/m
Eigenvalue 1 6.29 N/m
Eigenvalue 2 10.06 N/m

cij [e/Å] xx yy xy
x -0.00 0.00 0.02
y 0.02 -0.03 -0.00
z 0.00 -0.00 -0.01
cijclamped [e/Å] xx yy xy
x 0.00 -0.00 -0.04
y -0.05 0.06 -0.00
z -0.00 0.00 0.01

Total magnetic moment [μB] 15.000
Magnetic anisotropy energy, xz [meV/unit cell] -0.118
Magnetic anisotropy energy, yz [meV/unit cell] -0.097
Atom index Atom type Local spin magnetic moment (μB) Local orbital magnetic moment (μB)
0 Mn 4.448 0.004
1 Mn 4.429 0.005
2 Mn 4.429 0.005
3 Cl 0.056 0.001
4 Cl 0.069 0.002
5 Cl 0.054 0.001
6 Cl 0.054 0.001
7 Cl 0.069 0.002
8 Cl 0.056 0.001

Key values [eV]
Band gap (PBE) 1.910
Direct band gap (PBE) 1.932
Valence band maximum wrt. vacuum (PBE) -6.287
Conduction band minimum wrt. vacuum (PBE) -4.377
DOS BZ

Key values [eV]
Band gap (HSE06) 4.962
Direct band gap (HSE06) 4.971
Valence band maximum wrt. vacuum (HSE06) -7.701
Conduction band minimum wrt. vacuum (HSE06) -2.738

ZMnij ux uy uz
Px 1.84 -0.01 0.40
Py -0.01 2.30 0.01
Pz -0.01 -0.00 0.79
ZMnij ux uy uz
Px 1.96 0.38 -0.33
Py 0.25 2.02 -0.11
Pz -0.10 -0.01 0.72
ZClij ux uy uz
Px -1.09 -0.11 0.10
Py -0.11 -0.47 -0.10
Pz 0.03 -0.05 -0.50
ZClij ux uy uz
Px -1.07 -0.71 -0.12
Py -0.66 -1.14 -0.20
Pz -0.03 -0.08 -0.37
ZClij ux uy uz
Px -0.69 -0.23 0.15
Py -0.32 -1.58 0.19
Pz 0.10 0.06 -0.24
ZMnij ux uy uz
Px 1.98 -0.38 -0.33
Py -0.25 2.00 0.10
Pz -0.10 0.00 0.72
ZClij ux uy uz
Px -0.71 0.26 0.16
Py 0.35 -1.56 -0.19
Pz 0.11 -0.06 -0.24
ZClij ux uy uz
Px -1.12 0.71 -0.12
Py 0.66 -1.10 0.19
Pz -0.03 0.07 -0.37
ZClij ux uy uz
Px -1.09 0.08 0.09
Py 0.09 -0.46 0.10
Pz 0.03 0.05 -0.50

Atom No. Chemical symbol Charges [|e|]
0 Mn 1.31
1 Mn 1.30
2 Mn 1.30
3 Cl -0.65
4 Cl -0.65
5 Cl -0.65
6 Cl -0.65
7 Cl -0.65
8 Cl -0.65

Miscellaneous details
Unique ID 3MnCl2-1
Number of atoms 9
Number of species 2
Formula Mn3Cl6
Reduced formula MnCl2
Stoichiometry AB2
Unit cell area [Å2] 51.206
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/MnCl2/Mn3Cl6-d5e4d93a2c90
Old uid Mn3Cl6-d598bdf2fb19
Space group (bulk in AA-stacking) C2
Space group number (bulk in AA-stacking) 5
Point group 2
Inversion symmetry No
Layer group number 10
Layer group c211
2D Bravais type Centered rectangular (oc)
Thickness [Å] 3.357
Structure origin Wang23
Band gap (PBE) [eV] 1.910
Direct band gap (PBE) [eV] 1.932
Miscellaneous details
gap_dir_nosoc 1.934
Vacuum level [eV] 1.973
Fermi level wrt. vacuum (PBE) [eV] -5.332
Valence band maximum wrt. vacuum (PBE) [eV] -6.287
Conduction band minimum wrt. vacuum (PBE) [eV] -4.377
minhessianeig -0.006
Dynamically stable Yes
Band gap (HSE06) [eV] 4.962
Direct band gap (HSE06) [eV] 4.971
Fermi level wrt. vacuum (HSE) [eV] -5.220
Valence band maximum wrt. vacuum (HSE06) [eV] -7.701
Conduction band minimum wrt. vacuum (HSE06) [eV] -2.738
Energy [eV] -49.050
Magnetic Yes
Total magnetic moment [μB] 15.000
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] -0.118
Magnetic anisotropy energy, yz [meV/unit cell] -0.097
Energy above convex hull [eV/atom] 0.039
Heat of formation [eV/atom] -1.021