Navigation

HEAS Data Platform · Materials Science Database

Re2Mo4W5

Alexandria ALEX

Alex-ID: agm005676415 · Space group: C2/m (#12)

Basic Information

Formula
Re2Mo4W5
Alex-ID
agm005676415
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.14
ų
Cell a
4.4671
Å
Cell b
5.2541
Å
Cell c
9.3670
Å
α angle
124.18
°
β angle
103.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2Mo4W5
Re
2.00 · 18.2%
Mo
4.00 · 36.4%
W
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
0.0196
eV/atom
Corrected total energy
-132.7705
eV
Raw total energy
-132.7705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
8.3056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_218_spg12

Decomposition

Re24Mo5 MoW6 Mo4W

Computed at

2023-06-22 03:44:54.911559

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: agm005676415).

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 agm005676415
data_agm005676415
_cell_length_a     4.46706
_cell_length_b     5.25406
_cell_length_c     9.36703
_cell_angle_alpha  124.18482
_cell_angle_beta   103.79483
_cell_angle_gamma  90.00000
_cell_volume       174.14406
_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 0.59124 0.73246 0.18249 1.00000
  Re2 Re 0.40876 0.26754 0.81751 1.00000
  Mo1 Mo 0.68153 0.45414 0.36306 1.00000
  Mo2 Mo 0.04425 0.35978 0.08850 1.00000
  Mo3 Mo 0.31847 0.54586 0.63694 1.00000
  Mo4 Mo 0.95575 0.64022 0.91150 1.00000
  W1 W 0.13659 0.09028 0.27318 1.00000
  W2 W 0.86341 0.90972 0.72682 1.00000
  W3 W 0.22622 0.81755 0.45244 1.00000
  W4 W 0.50000 0.00000 0.00000 1.00000
  W5 W 0.77378 0.18245 0.54756 1.00000
Get direct link