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MnCrCl4

Alexandria ALEX

Alex-ID: agm005779228 · Space group: Imma (#74)

Basic Information

Formula
MnCrCl4
Alex-ID
agm005779228
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
287.37
ų
Cell a
7.4885
Å
Cell b
7.5087
Å
Cell c
7.3643
Å
α angle
59.35
°
β angle
59.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCrCl4
Mn
2.00 · 16.7%
Cr
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
-1.3690
eV/atom
Corrected total energy
-64.0448
eV
Raw total energy
-64.0448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
9.5997
Total magnetisation
18.0064
μB

Additional Information

Prototype ID

ABC4_1859_spg74

Decomposition

MnCr15 CrCl3 MnCl2

Computed at

2023-07-27 21:40:53.992833

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: agm005779228).

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 agm005779228
data_agm005779228
_cell_length_a     7.48850
_cell_length_b     7.50867
_cell_length_c     7.36432
_cell_angle_alpha  59.34945
_cell_angle_beta   59.44061
_cell_angle_gamma  90.00000
_cell_volume       287.36516
_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 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.23782 0.25524 0.48952 1.00000
  Cl2 Cl 0.23971 0.25472 0.02058 1.00000
  Cl3 Cl 0.23971 0.72470 0.02058 1.00000
  Cl4 Cl 0.77266 0.25524 0.48952 1.00000
  Cl5 Cl 0.22734 0.74476 0.51048 1.00000
  Cl6 Cl 0.76029 0.74528 0.97942 1.00000
  Cl7 Cl 0.76029 0.27530 0.97942 1.00000
  Cl8 Cl 0.76218 0.74476 0.51048 1.00000
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