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Re2Mo5W4

Alexandria ALEX

Alex-ID: agm005643903 · Space group: C2/m (#12)

Basic Information

Formula
Re2Mo5W4
Alex-ID
agm005643903
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.58
ų
Cell a
3.0538
Å
Cell b
6.6891
Å
Cell c
11.0413
Å
α angle
56.55
°
β angle
97.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2Mo5W4
Re
2.00 · 18.2%
Mo
5.00 · 45.5%
W
4.00 · 36.4%

Energy & Stability

Energy above hull
0.6142
eV/atom
Formation energy
0.5835
eV/atom
Corrected total energy
-124.4459
eV
Raw total energy
-124.4459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
9.7095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_974_spg12

Decomposition

Re24Mo5 MoW6 Mo4W

Computed at

2023-06-22 05:15:36.076424

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: agm005643903).

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 agm005643903
data_agm005643903
_cell_length_a     3.05384
_cell_length_b     6.68911
_cell_length_c     11.04132
_cell_angle_alpha  56.54736
_cell_angle_beta   97.94899
_cell_angle_gamma  89.99948
_cell_volume       185.57984
_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 0.55232 0.54342 0.10464 1.00000
  Re2 Re 0.44768 0.45658 0.89536 1.00000
  Mo1 Mo 0.16487 0.37530 0.32973 1.00000
  Mo2 Mo 0.83513 0.62470 0.67027 1.00000
  Mo3 Mo 0.21629 0.90459 0.43260 1.00000
  Mo4 Mo 0.50000 0.00000 0.00000 1.00000
  Mo5 Mo 0.78371 0.09541 0.56740 1.00000
  W1 W 0.67859 0.67577 0.35719 1.00000
  W2 W 0.07368 0.15253 0.14734 1.00000
  W3 W 0.32141 0.32423 0.64281 1.00000
  W4 W 0.92632 0.84747 0.85266 1.00000
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