Navigation

HEAS Data Platform · Materials Science Database

Mn2CrI6

Alexandria ALEX

Alex-ID: agm005758060 · Space group: C2/m (#12)

Basic Information

Formula
Mn2CrI6
Alex-ID
agm005758060
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.63
ų
Cell a
4.1568
Å
Cell b
8.8282
Å
Cell c
9.7935
Å
α angle
108.28
°
β angle
102.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2CrI6
Mn
2.00 · 22.2%
Cr
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.3718
eV/atom
Corrected total energy
-40.6092
eV
Raw total energy
-40.6092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
5.7853
Total magnetisation
14.0246
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

MnCr15 CrI3 MnI2

Computed at

2023-07-06 22:52:49.986935

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: agm005758060).

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 agm005758060
data_agm005758060
_cell_length_a     4.15682
_cell_length_b     8.82824
_cell_length_c     9.79353
_cell_angle_alpha  108.28082
_cell_angle_beta   102.25263
_cell_angle_gamma  90.00000
_cell_volume       332.62604
_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 0.83413 0.66512 0.66827 1.00000
  Mn2 Mn 0.16587 0.33488 0.33173 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  I1 I 0.34274 0.90251 0.68548 1.00000
  I2 I 0.00668 0.23269 0.01336 1.00000
  I3 I 0.67399 0.57134 0.34797 1.00000
  I4 I 0.99332 0.76731 0.98664 1.00000
  I5 I 0.65726 0.09749 0.31452 1.00000
  I6 I 0.32601 0.42866 0.65203 1.00000
Get direct link