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Mn2InBr6

Alexandria ALEX

Alex-ID: agm005678300 · Space group: C2/m (#12)

Basic Information

Formula
Mn2InBr6
Alex-ID
agm005678300
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.11
ų
Cell a
4.1776
Å
Cell b
7.1552
Å
Cell c
11.3545
Å
α angle
83.18
°
β angle
90.00
°
γ angle
106.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2InBr6
Mn
2.00 · 22.2%
In
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0794
eV/atom
Formation energy
-0.7003
eV/atom
Corrected total energy
-37.4488
eV
Raw total energy
-37.4488
eV

Electronic Structure

Indirect band gap
0.1274
eV
Direct band gap
0.4712
eV
DOS at Fermi level
1.1805
Total magnetisation
8.9741
μB

Additional Information

Prototype ID

AB2C6_693_spg12

Decomposition

InBr2 MnBr2

Computed at

2023-07-08 19:19:58.010452

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: agm005678300).

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 agm005678300
data_agm005678300
_cell_length_a     4.17762
_cell_length_b     7.15522
_cell_length_c     11.35454
_cell_angle_alpha  83.17971
_cell_angle_beta   89.99994
_cell_angle_gamma  106.97323
_cell_volume       322.11145
_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 0.70976 0.41953 0.77049 1.00000
  Mn2 Mn 0.29024 0.58047 0.22951 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.15193 0.30386 0.88469 1.00000
  Br2 Br 0.84807 0.69614 0.11531 1.00000
  Br3 Br 0.10996 0.21991 0.26747 1.00000
  Br4 Br 0.63505 0.27011 0.57862 1.00000
  Br5 Br 0.89004 0.78009 0.73253 1.00000
  Br6 Br 0.36495 0.72989 0.42138 1.00000
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