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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 state FM
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

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

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

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

DOS BZ

AB3/4MnCl3/1/hse-bs.png
Property Value
KVP: Band gap (HSE06) [eV] 1.92
KVP: Direct band gap (HSE06) [eV] 1.94
Valence band maximum wrt. vacuum level (HSE06) -8.33 eV
Conduction band minimum wrt. vacuum level (HSE06) -6.41 eV

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

# 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

cij (e/Ådim-1) xx yy xy
x 0.11 -0.02 -0.13
y -0.06 0.15 -0.06
z -0.00 0.00 -0.00
cclampedij (e/Ådim-1) xx yy xy
x -0.01 0.01 -0.03
y 0.11 -0.11 -0.01
z -0.00 0.00 -0.00

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
Magnetic state FM
Spin axis y
Old uid Mn4Cl12-3774d6515d6d
Inversion symmetry No
Layer group p11a
Layer group number 5
Structure origin Wang23
Miscellaneous details
Band gap [eV] 0.497
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
gap_dir_hse 1.944
vbm_hse -4.754
cbm_hse -2.835
Energy [eV] -74.365
Energy above convex hull [eV/atom] 0.026
Heat of formation [eV/atom] -0.880
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