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Mo(RuW)2

Alexandria ALEX

Alex-ID: agm002998024 · Space group: P4/mbm (#127)

Basic Information

Formula
Mo(RuW)2
Alex-ID
agm002998024
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
157.92
ų
Cell a
7.4464
Å
Cell b
7.4464
Å
Cell c
2.8479
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo(RuW)2
Ru
4.00 · 40.0%
Mo
2.00 · 20.0%
W
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2975
eV/atom
Formation energy
0.2488
eV/atom
Corrected total energy
-108.0898
eV
Raw total energy
-108.0898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Ru3W Mo4W MoW6

Computed at

2017-08-27 02:49:59

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: agm002998024).

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 agm002998024
data_agm002998024
_cell_length_a     7.44643
_cell_length_b     7.44643
_cell_length_c     2.84794
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.91664
_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
  Ru1 Ru 0.36891 0.86891 0.00000 1.00000
  Ru2 Ru 0.86891 0.63109 0.00000 1.00000
  Ru3 Ru 0.63109 0.13109 0.00000 1.00000
  Ru4 Ru 0.13109 0.36891 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.50000 0.50000 0.00000 1.00000
  W1 W 0.16733 0.66733 0.50000 1.00000
  W2 W 0.66733 0.83267 0.50000 1.00000
  W3 W 0.83267 0.33267 0.50000 1.00000
  W4 W 0.33267 0.16733 0.50000 1.00000
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