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Mo7Ru

Alexandria ALEX

Alex-ID: agm005493994 · Space group: Fm-3m (#225)

Basic Information

Formula
Mo7Ru
Alex-ID
agm005493994
Elements
2
Sites
8
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
125.91
ų
Cell a
5.6258
Å
Cell b
5.6258
Å
Cell c
5.6258
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo7Ru
Mo
7.00 · 87.5%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3181
eV/atom
Formation energy
0.3088
eV/atom
Corrected total energy
-82.6229
eV
Raw total energy
-82.6229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1519
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB7_0_spg225

Decomposition

MoRu3 Mo

Computed at

2023-03-19 02:27:01.441438

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: agm005493994).

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 agm005493994
data_agm005493994
_cell_length_a     5.62584
_cell_length_b     5.62584
_cell_length_c     5.62584
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       125.90589
_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 0.00000 0.50000 0.50000 1.00000
  Mo2 Mo 0.50000 0.00000 0.50000 1.00000
  Mo3 Mo 0.50000 0.50000 0.00000 1.00000
  Mo4 Mo 0.00000 0.00000 0.50000 1.00000
  Mo5 Mo 0.00000 0.50000 0.00000 1.00000
  Mo6 Mo 0.50000 0.00000 0.00000 1.00000
  Mo7 Mo 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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