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Mo4Br

Alexandria ALEX

Alex-ID: agm005407577 · Space group: I4/mmm (#139)

Basic Information

Formula
Mo4Br
Alex-ID
agm005407577
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
107.96
ų
Cell a
7.3468
Å
Cell b
7.3468
Å
Cell c
7.3468
Å
α angle
148.49
°
β angle
148.49
°
γ angle
45.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo4Br
Mo
4.00 · 80.0%
Br
1.00 · 20.0%

Energy & Stability

Energy above hull
1.0182
eV/atom
Formation energy
0.8180
eV/atom
Corrected total energy
-40.9074
eV
Raw total energy
-40.9074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_216_spg71

Decomposition

MoBr2 Mo

Computed at

2023-03-17 11:01:47.733826

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: agm005407577).

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 agm005407577
data_agm005407577
_cell_length_a     7.34679
_cell_length_b     7.34679
_cell_length_c     7.34679
_cell_angle_alpha  148.49333
_cell_angle_beta   148.49333
_cell_angle_gamma  45.15763
_cell_volume       107.95623
_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 0.75000 0.25000 0.50000 1.00000
  Mo2 Mo 0.25000 0.75000 0.50000 1.00000
  Mo3 Mo 0.63299 0.63299 0.00000 1.00000
  Mo4 Mo 0.36701 0.36701 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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