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MnIBr

Alexandria ALEX

Alex-ID: agm002162191 · Space group: R3m (#160)

Basic Information

Formula
MnIBr
Alex-ID
agm002162191
Elements
3
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
205.89
ų
Cell a
4.0318
Å
Cell b
4.0322
Å
Cell c
14.8081
Å
α angle
82.18
°
β angle
82.20
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnIBr
I
2.00 · 33.3%
Mn
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.5946
eV/atom
Corrected total energy
-28.3525
eV
Raw total energy
-28.3525
eV

Electronic Structure

Indirect band gap
1.2078
eV
Direct band gap
1.4634
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC_201_spg160

Decomposition

MnI2 MnBr2

Computed at

2018-05-24 23:23:33

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: agm002162191).

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 agm002162191
data_agm002162191
_cell_length_a     4.03179
_cell_length_b     4.03218
_cell_length_c     14.80810
_cell_angle_alpha  82.17501
_cell_angle_beta   82.19545
_cell_angle_gamma  59.99685
_cell_volume       205.88970
_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
  I1 I 0.99353 0.99374 0.01898 1.00000
  I2 I 0.16012 0.16037 0.51914 1.00000
  Mn1 Mn 0.28763 0.28814 0.13609 1.00000
  Mn2 Mn 0.78810 0.78783 0.63623 1.00000
  Br1 Br 0.42197 0.42158 0.73487 1.00000
  Br2 Br 0.58863 0.58834 0.23469 1.00000
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