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Re5B3Mo

Alexandria ALEX

Alex-ID: agm005969942 · Space group: C2/m (#12)

Basic Information

Formula
Re5B3Mo
Alex-ID
agm005969942
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.41
ų
Cell a
5.5436
Å
Cell b
5.5436
Å
Cell c
8.6928
Å
α angle
99.86
°
β angle
104.43
°
γ angle
109.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re5B3Mo
Re
10.00 · 55.6%
B
6.00 · 33.3%
Mo
2.00 · 11.1%

Energy & Stability

Energy above hull
0.5616
eV/atom
Formation energy
0.2763
eV/atom
Corrected total energy
-181.2349
eV
Raw total energy
-181.2349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
10.2368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_363_spg12

Decomposition

ReB Re3B BMo

Computed at

2023-07-31 19:03:33.219342

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: agm005969942).

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 agm005969942
data_agm005969942
_cell_length_a     5.54356
_cell_length_b     5.54356
_cell_length_c     8.69285
_cell_angle_alpha  99.86248
_cell_angle_beta   104.42734
_cell_angle_gamma  109.92042
_cell_volume       233.41067
_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
  Re1 Re 0.55269 0.31270 0.41056 1.00000
  Re2 Re 0.30645 0.30645 0.00000 1.00000
  Re3 Re 0.24562 0.75081 0.99643 1.00000
  Re4 Re 0.52321 0.77742 0.30063 1.00000
  Re5 Re 0.47679 0.22258 0.69937 1.00000
  Re6 Re 0.75438 0.24919 0.00357 1.00000
  Re7 Re 0.09786 0.85788 0.41056 1.00000
  Re8 Re 0.69355 0.69355 1.00000 1.00000
  Re9 Re 0.44731 0.68730 0.58944 1.00000
  Re10 Re 0.90214 0.14212 0.58944 1.00000
  B1 B 0.28829 0.49508 0.78337 1.00000
  B2 B 0.21463 0.98662 0.20125 1.00000
  B3 B 0.00000 0.00000 0.00000 1.00000
  B4 B 0.00000 0.50000 0.50000 1.00000
  B5 B 0.71171 0.50492 0.21663 1.00000
  B6 B 0.78537 0.01338 0.79875 1.00000
  Mo1 Mo 0.97661 0.73202 0.70863 1.00000
  Mo2 Mo 0.02339 0.26798 0.29137 1.00000
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