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Mo4Ru

Alexandria ALEX

Alex-ID: agm005407978 · Space group: Fmmm (#69)

Basic Information

Formula
Mo4Ru
Alex-ID
agm005407978
Elements
2
Sites
5
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
77.66
ų
Cell a
11.2812
Å
Cell b
11.1804
Å
Cell c
2.7155
Å
α angle
85.17
°
β angle
80.95
°
γ angle
13.88
°

Composition

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

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
0.0630
eV/atom
Corrected total energy
-52.2851
eV
Raw total energy
-52.2851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
3.4964
Total magnetisation
0.7731
μB

Additional Information

Prototype ID

AB4_35_spg69

Decomposition

MoRu3 Mo

Computed at

2023-03-17 18:21:56.236404

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: agm005407978).

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 agm005407978
data_agm005407978
_cell_length_a     11.28115
_cell_length_b     11.18041
_cell_length_c     2.71552
_cell_angle_alpha  85.17142
_cell_angle_beta   80.95039
_cell_angle_gamma  13.87819
_cell_volume       77.66071
_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 0.40245 0.40245 0.59755 1.00000
  Mo2 Mo 0.80110 0.80110 0.19890 1.00000
  Mo3 Mo 0.19890 0.19890 0.80110 1.00000
  Mo4 Mo 0.59755 0.59755 0.40245 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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