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MnRhBr2

Alexandria ALEX

Alex-ID: agm002855166 · Space group: I-42d (#122)

Basic Information

Formula
MnRhBr2
Alex-ID
agm002855166
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
187.06
ų
Cell a
5.1473
Å
Cell b
5.1473
Å
Cell c
7.9432
Å
α angle
71.09
°
β angle
71.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnRhBr2
Mn
2.00 · 25.0%
Rh
2.00 · 25.0%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8294
eV/atom
Formation energy
0.2400
eV/atom
Corrected total energy
-37.8134
eV
Raw total energy
-37.8134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1191
eV
DOS at Fermi level
0.8593
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Rh MnBr2

Computed at

2016-03-05 18:35:58

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: agm002855166).

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 agm002855166
data_agm002855166
_cell_length_a     5.14732
_cell_length_b     5.14732
_cell_length_c     7.94316
_cell_angle_alpha  71.09443
_cell_angle_beta   71.09443
_cell_angle_gamma  90.00000
_cell_volume       187.05885
_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 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.62894 0.12500 0.25000 1.00000
  Br2 Br 0.12106 0.62500 0.25000 1.00000
  Br3 Br 0.37500 0.37106 0.75000 1.00000
  Br4 Br 0.87500 0.87894 0.75000 1.00000
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