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Mo4Ru

Alexandria ALEX

Alex-ID: agm005407467 · Space group: Im-3m (#229)

Basic Information

Formula
Mo4Ru
Alex-ID
agm005407467
Elements
2
Sites
5
Space group
Im-3m (#229)
Crystal system
cubic
Volume
95.17
ų
Cell a
4.9817
Å
Cell b
4.9817
Å
Cell c
4.9817
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo4Ru
Mo
4.00 · 80.0%
Ru
1.00 · 20.0%

Energy & Stability

Energy above hull
1.3435
eV/atom
Formation energy
1.3287
eV/atom
Corrected total energy
-45.9569
eV
Raw total energy
-45.9569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9871
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4_45_spg229

Decomposition

MoRu3 Mo

Computed at

2023-03-17 18:17:05.786290

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: agm005407467).

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 agm005407467
data_agm005407467
_cell_length_a     4.98174
_cell_length_b     4.98174
_cell_length_c     4.98174
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       95.17484
_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
  Mo1 Mo 0.50000 0.00000 0.00000 1.00000
  Mo2 Mo 0.50000 0.50000 0.50000 1.00000
  Mo3 Mo 0.00000 0.50000 0.00000 1.00000
  Mo4 Mo 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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