Navigation

HEAS Data Platform · Materials Science Database

MnCrInCl6

Alexandria ALEX

Alex-ID: agm005100309 · Space group: P312 (#149)

Basic Information

Formula
MnCrInCl6
Alex-ID
agm005100309
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
249.53
ų
Cell a
6.4196
Å
Cell b
6.4195
Å
Cell c
6.9921
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCrInCl6
Mn
1.00 · 11.1%
Cr
1.00 · 11.1%
In
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.4372
eV/atom
Corrected total energy
-42.0209
eV
Raw total energy
-42.0209
eV

Electronic Structure

Indirect band gap
0.9322
eV
Direct band gap
0.9322
eV
DOS at Fermi level
-0.0268
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

MnCl2 Cr2(InCl3)3 CrCl3

Computed at

2022-08-12 11:24:37.796088

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: agm005100309).

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 agm005100309
data_agm005100309
_cell_length_a     6.41956
_cell_length_b     6.41953
_cell_length_c     6.99208
_cell_angle_alpha  90.00297
_cell_angle_beta   89.99845
_cell_angle_gamma  59.99569
_cell_volume       249.53197
_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 0.66664 0.66666 0.49999 1.00000
  Cr1 Cr 0.33333 0.33334 0.49999 1.00000
  In1 In 0.99997 0.00000 0.99999 1.00000
  Cl1 Cl 0.01921 0.36017 0.30351 1.00000
  Cl2 Cl 0.36014 0.01923 0.69648 1.00000
  Cl3 Cl 0.62057 0.36018 0.69648 1.00000
  Cl4 Cl 0.01918 0.62063 0.69648 1.00000
  Cl5 Cl 0.36015 0.62062 0.30349 1.00000
  Cl6 Cl 0.62059 0.01923 0.30351 1.00000
Get direct link