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MnBr8

Alexandria ALEX

Alex-ID: agm005504230 · Space group: I4/mmm (#139)

Basic Information

Formula
MnBr8
Alex-ID
agm005504230
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
328.13
ų
Cell a
7.5268
Å
Cell b
7.5268
Å
Cell c
7.5268
Å
α angle
108.84
°
β angle
108.84
°
γ angle
110.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnBr8
Mn
1.00 · 11.1%
Br
8.00 · 88.9%

Energy & Stability

Energy above hull
0.2190
eV/atom
Formation energy
-0.0698
eV/atom
Corrected total energy
-23.1806
eV
Raw total energy
-23.1806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5148
Total magnetisation
3.2735
μB

Additional Information

Prototype ID

AB8_25_spg139

Decomposition

MnBr3 Br

Computed at

2023-03-19 13:53:53.808330

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: agm005504230).

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 agm005504230
data_agm005504230
_cell_length_a     7.52679
_cell_length_b     7.52679
_cell_length_c     7.52679
_cell_angle_alpha  108.83894
_cell_angle_beta   108.83894
_cell_angle_gamma  110.74331
_cell_volume       328.13044
_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 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.66508 0.33492 0.00000 1.00000
  Br2 Br 0.33492 0.66508 0.00000 1.00000
  Br3 Br 0.27361 0.00000 0.27361 1.00000
  Br4 Br 0.66508 0.66508 0.33017 1.00000
  Br5 Br 0.00000 0.27361 0.27361 1.00000
  Br6 Br 0.33492 0.33492 0.66983 1.00000
  Br7 Br 0.72639 0.00000 0.72639 1.00000
  Br8 Br 0.00000 0.72639 0.72639 1.00000
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