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Mo5Br4

Alexandria ALEX

Alex-ID: agm005503767 · Space group: I4/mmm (#139)

Basic Information

Formula
Mo5Br4
Alex-ID
agm005503767
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
173.30
ų
Cell a
7.6292
Å
Cell b
7.6292
Å
Cell c
7.6292
Å
α angle
92.38
°
β angle
92.38
°
γ angle
156.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo5Br4
Mo
5.00 · 55.6%
Br
4.00 · 44.4%

Energy & Stability

Energy above hull
0.9430
eV/atom
Formation energy
0.4980
eV/atom
Corrected total energy
-56.3650
eV
Raw total energy
-56.3650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
9.4150
Total magnetisation
0.0610
μB

Additional Information

Prototype ID

A4B5_12_spg139

Decomposition

MoBr2 Mo

Computed at

2023-03-19 12:02:43.727064

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: agm005503767).

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 agm005503767
data_agm005503767
_cell_length_a     7.62916
_cell_length_b     7.62916
_cell_length_c     7.62916
_cell_angle_alpha  92.37509
_cell_angle_beta   92.37509
_cell_angle_gamma  156.50825
_cell_volume       173.29886
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.35338 0.64662 0.00000 1.00000
  Mo3 Mo 0.64662 0.35338 0.00000 1.00000
  Mo4 Mo 0.64662 0.64662 0.29323 1.00000
  Mo5 Mo 0.35338 0.35338 0.70677 1.00000
  Br1 Br 0.29533 0.00000 0.29533 1.00000
  Br2 Br 0.70467 0.00000 0.70467 1.00000
  Br3 Br 0.00000 0.70467 0.70467 1.00000
  Br4 Br 0.00000 0.29533 0.29533 1.00000
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