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Mo5Br3

Alexandria ALEX

Alex-ID: agm005522992 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Mo5Br3
Alex-ID
agm005522992
Elements
2
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
302.89
ų
Cell a
8.1801
Å
Cell b
8.1801
Å
Cell c
5.2269
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo5Br3
Mo
10.00 · 62.5%
Br
6.00 · 37.5%

Energy & Stability

Energy above hull
1.4977
eV/atom
Formation energy
1.1222
eV/atom
Corrected total energy
-100.3933
eV
Raw total energy
-100.3932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
19.2151
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A3B5_92_spg193

Decomposition

MoBr2 Mo

Computed at

2023-07-10 15:41:20

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: agm005522992).

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 agm005522992
data_agm005522992
_cell_length_a     8.18011
_cell_length_b     8.18011
_cell_length_c     5.22686
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       302.89355
_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 0.33333 0.66667 0.00000 1.00000
  Mo2 Mo 0.66667 0.33333 0.50000 1.00000
  Mo3 Mo 0.66667 0.33333 0.00000 1.00000
  Mo4 Mo 0.33333 0.66667 0.50000 1.00000
  Mo5 Mo 0.17130 0.00000 0.25000 1.00000
  Mo6 Mo 0.82870 0.00000 0.75000 1.00000
  Mo7 Mo 0.00000 0.17130 0.25000 1.00000
  Mo8 Mo 0.82870 0.82870 0.25000 1.00000
  Mo9 Mo 0.17130 0.17130 0.75000 1.00000
  Mo10 Mo 0.00000 0.82870 0.75000 1.00000
  Br1 Br 0.61041 0.00000 0.25000 1.00000
  Br2 Br 0.38959 0.00000 0.75000 1.00000
  Br3 Br 0.00000 0.61041 0.25000 1.00000
  Br4 Br 0.38959 0.38959 0.25000 1.00000
  Br5 Br 0.61041 0.61041 0.75000 1.00000
  Br6 Br 0.00000 0.38959 0.75000 1.00000
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