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Re3Mo3W4

Alexandria ALEX

Alex-ID: agm005688084 · Space group: Amm2 (#38)

Basic Information

Formula
Re3Mo3W4
Alex-ID
agm005688084
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
165.99
ų
Cell a
2.9367
Å
Cell b
7.5183
Å
Cell c
7.5183
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re3Mo3W4
Re
3.00 · 30.0%
Mo
3.00 · 30.0%
W
4.00 · 40.0%

Energy & Stability

Energy above hull
0.5064
eV/atom
Formation energy
0.4844
eV/atom
Corrected total energy
-116.8066
eV
Raw total energy
-116.8066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

Re24Mo5 MoW6 Mo4W

Computed at

2023-06-29 08:51:11.766993

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: agm005688084).

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 agm005688084
data_agm005688084
_cell_length_a     2.93666
_cell_length_b     7.51825
_cell_length_c     7.51826
_cell_angle_alpha  89.99509
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.99237
_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 0.50000 0.84768 0.15232 1.00000
  Re2 Re 0.50000 0.34767 0.34753 1.00000
  Re3 Re 0.50000 0.65247 0.65233 1.00000
  Mo1 Mo 0.00000 0.50209 0.00199 1.00000
  Mo2 Mo 0.00000 0.99801 0.49791 1.00000
  Mo3 Mo 0.50000 0.15422 0.84578 1.00000
  W1 W 0.00000 0.64807 0.35193 1.00000
  W2 W 0.00000 0.35322 0.64678 1.00000
  W3 W 0.00000 0.84966 0.85308 1.00000
  W4 W 0.00000 0.14692 0.15034 1.00000
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