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Mn2CrCl8

Alexandria ALEX

Alex-ID: agm006010097 · Space group: C2/m (#12)

Basic Information

Formula
Mn2CrCl8
Alex-ID
agm006010097
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.93
ų
Cell a
6.1355
Å
Cell b
8.0084
Å
Cell c
8.0084
Å
α angle
54.15
°
β angle
89.30
°
γ angle
89.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2CrCl8
Mn
2.00 · 18.2%
Cr
1.00 · 9.1%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0988
eV/atom
Formation energy
-1.3833
eV/atom
Corrected total energy
-53.2098
eV
Raw total energy
-53.2098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
10.4981
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C8_331_spg12

Decomposition

MnCl3 CrCl3 MnCl2

Computed at

2023-09-25 16:34:19

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006010097).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006010097
data_agm006010097
_cell_length_a     6.13547
_cell_length_b     8.00844
_cell_length_c     8.00844
_cell_angle_alpha  54.15219
_cell_angle_beta   89.29682
_cell_angle_gamma  89.29682
_cell_volume       318.93033
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mn1 Mn 0.58075 0.84773 0.84773 1.00000
  Mn2 Mn 0.41925 0.15227 0.15227 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.22946 0.84084 0.28892 1.00000
  Cl2 Cl 0.22946 0.28892 0.84084 1.00000
  Cl3 Cl 0.77054 0.15916 0.71108 1.00000
  Cl4 Cl 0.36445 0.30431 0.30431 1.00000
  Cl5 Cl 0.77054 0.71108 0.15916 1.00000
  Cl6 Cl 0.20367 0.85621 0.85621 1.00000
  Cl7 Cl 0.79633 0.14379 0.14379 1.00000
  Cl8 Cl 0.63555 0.69569 0.69569 1.00000
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