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Structure info
Layer group p11a
Layer group number 5
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.026
Heat of formation [eV/atom] -0.880
Dynamically stable Yes
Basic properties
Magnetic Yes
Band gap [eV] 0.497
Band gap (HSE06) [eV] 1.919
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.447 1.155 0.000 Yes
2 1.811 7.149 0.000 Yes
3 0.000 0.000 21.412 No
Lengths [Å] 6.549 7.374 21.412
Angles [°] 90.000 90.000 65.626

Symmetries
2D Bravais type Oblique (mp)
Layer group number 5
Layer group p11a
Space group number (bulk in AA-stacking) 7
Space group (bulk in AA-stacking) Pc
Point group m
Inversion symmetry No
Structure data
Formula Mn4Cl12
Stoichiometry AB3
Number of atoms 16
Unit cell area [Å2] 43.993
Thickness [Å] 6.397

Mn4Cl12 (4MnCl3-1)
Heat of formation [eV/atom] -0.88
Energy above convex hull [eV/atom] 0.03
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

AB3/4MnCl3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 26.98 7.98 -2.06
yy 11.71 12.48 -5.20
xy -3.48 -5.71 22.84
Stiffness tensor eigenvalues
Eigenvalue 0 6.75 N/m
Eigenvalue 1 21.54 N/m
Eigenvalue 2 34.00 N/m

cij [e/Å] xx yy xy
x 0.11 -0.02 -0.13
y -0.06 0.15 -0.06
z -0.00 0.00 -0.00
cijclamped [e/Å] xx yy xy
x -0.01 0.01 -0.03
y 0.11 -0.11 -0.01
z -0.00 0.00 -0.00

Property Value
Total magnetic moment [μB] 16.000
Magnetic anisotropy energy, xz [meV/unit cell] 0.111
Magnetic anisotropy energy, yz [meV/unit cell] 1.395
Atom index Atom type Local spin magnetic moment (μB) Local orbital magnetic moment (μB)
0 Mn 3.675 0.001
1 Mn 3.675 0.001
2 Mn 3.675 0.001
3 Mn 3.675 0.001
4 Cl 0.029 0.001
5 Cl 0.037 0.003
6 Cl 0.037 0.003
7 Cl 0.029 0.001
8 Cl 0.029 0.001
9 Cl 0.037 0.003
10 Cl 0.037 0.003
11 Cl 0.029 0.001
12 Cl 0.010 0.001
13 Cl 0.010 0.001
14 Cl 0.010 0.001
15 Cl 0.010 0.001

DOS BZ

Details
Band gap (HSE06) [eV] 1.919
Direct band gap (HSE06) [eV] 1.944
Valence band maximum wrt. vacuum level (HSE06) [eV] -4.754
Conduction band minimum vs. vacuum (HSE06) [eV] -2.835

ZMnij ux uy uz
Px 3.07 -0.22 -0.44
Py -0.48 2.57 -0.33
Pz -0.09 -0.16 0.69
ZMnij ux uy uz
Px 3.07 -0.22 -0.44
Py -0.48 2.57 -0.33
Pz -0.09 -0.16 0.69
ZClij ux uy uz
Px -1.10 0.62 -0.26
Py 0.95 -1.35 -0.16
Pz -0.10 -0.10 -0.10
ZClij ux uy uz
Px -0.64 -0.32 0.61
Py -0.30 -0.46 0.29
Pz 0.23 0.18 -0.39
ZClij ux uy uz
Px -1.10 0.62 -0.26
Py 0.95 -1.35 -0.16
Pz -0.10 -0.10 -0.10
ZClij ux uy uz
Px -0.64 -0.32 0.61
Py -0.30 -0.46 0.29
Pz 0.23 0.18 -0.39
ZClij ux uy uz
Px -1.34 -0.09 -1.00
Py -0.17 -0.76 -0.57
Pz -0.16 -0.06 -0.21
ZClij ux uy uz
Px -1.34 -0.09 -1.00
Py -0.17 -0.76 -0.57
Pz -0.16 -0.06 -0.21
ZMnij ux uy uz
Px 3.07 -0.22 0.44
Py -0.48 2.57 0.33
Pz 0.09 0.16 0.69
ZMnij ux uy uz
Px 3.07 -0.22 0.44
Py -0.48 2.57 0.33
Pz 0.09 0.16 0.69
ZClij ux uy uz
Px -0.64 -0.32 -0.61
Py -0.30 -0.46 -0.29
Pz -0.23 -0.18 -0.39
ZClij ux uy uz
Px -1.10 0.62 0.26
Py 0.95 -1.35 0.16
Pz 0.10 0.10 -0.10
ZClij ux uy uz
Px -0.64 -0.32 -0.61
Py -0.30 -0.46 -0.29
Pz -0.23 -0.18 -0.39
ZClij ux uy uz
Px -1.10 0.62 0.26
Py 0.95 -1.35 0.16
Pz 0.10 0.10 -0.10
ZClij ux uy uz
Px -1.34 -0.09 1.00
Py -0.17 -0.76 0.57
Pz 0.16 0.06 -0.21
ZClij ux uy uz
Px -1.34 -0.09 1.00
Py -0.17 -0.76 0.57
Pz 0.16 0.06 -0.21

Atom No. Chemical symbol Charges [|e|]
0 Mn 1.44
1 Mn 1.44
2 Mn 1.44
3 Mn 1.44
4 Cl -0.49
5 Cl -0.40
6 Cl -0.40
7 Cl -0.49
8 Cl -0.49
9 Cl -0.40
10 Cl -0.40
11 Cl -0.49
12 Cl -0.56
13 Cl -0.56
14 Cl -0.56
15 Cl -0.56

Miscellaneous details
Unique ID 4MnCl3-1
Number of atoms 16
Number of species 2
Formula Mn4Cl12
Reduced formula MnCl3
Stoichiometry AB3
Unit cell area [Å2] 43.993
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB3/MnCl3/Mn4Cl12-5cc95888de10
Old uid Mn4Cl12-3774d6515d6d
Space group (bulk in AA-stacking) Pc
Space group number (bulk in AA-stacking) 7
Point group m
Inversion symmetry No
Layer group number 5
Layer group p11a
2D Bravais type Oblique (mp)
Thickness [Å] 6.397
Structure origin Wang23
Band gap [eV] 0.497
Miscellaneous details
gap_dir 0.567
gap_dir_nosoc 0.568
Vacuum level [eV] 3.579
Fermi level [eV] -3.278
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.919
Direct band gap (HSE06) [eV] 1.944
Valence band maximum wrt. vacuum level (HSE06) [eV] -4.754
Conduction band minimum vs. vacuum (HSE06) [eV] -2.835
Energy [eV] -74.365
Magnetic Yes
Total magnetic moment [μB] 16.000
Spin axis y
Magnetic anisotropy energy, xz [meV/unit cell] 0.111
Magnetic anisotropy energy, yz [meV/unit cell] 1.395
Energy above convex hull [eV/atom] 0.026
Heat of formation [eV/atom] -0.880