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MoBr5

Alexandria ALEX

Alex-ID: agm005431028 · Space group: C2/m (#12)

Basic Information

Formula
MoBr5
Alex-ID
agm005431028
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.83
ų
Cell a
7.4150
Å
Cell b
7.4150
Å
Cell c
11.3895
Å
α angle
55.09
°
β angle
55.09
°
γ angle
23.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoBr5
Mo
1.00 · 16.7%
Br
5.00 · 83.3%

Energy & Stability

Energy above hull
0.3368
eV/atom
Formation energy
-0.1136
eV/atom
Corrected total energy
-19.8771
eV
Raw total energy
-19.8771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1129
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

AB5_511_spg12

Decomposition

MoBr5

Computed at

2023-03-19 07:52:45.810935

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: agm005431028).

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 agm005431028
data_agm005431028
_cell_length_a     7.41502
_cell_length_b     7.41502
_cell_length_c     11.38947
_cell_angle_alpha  55.08928
_cell_angle_beta   55.08928
_cell_angle_gamma  23.90740
_cell_volume       205.82888
_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 0.69459 0.69459 0.11104 1.00000
  Br1 Br 0.13808 0.13808 0.96975 1.00000
  Br2 Br 0.69395 0.69395 0.61117 1.00000
  Br3 Br 0.25096 0.25096 0.25248 1.00000
  Br4 Br 0.37321 0.37321 0.91865 1.00000
  Br5 Br 0.01588 0.01588 0.30358 1.00000
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