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Cr3Mo2Ru3

Alexandria ALEX

Alex-ID: agm009252535 · Space group: Immm (#71)

Basic Information

Formula
Cr3Mo2Ru3
Alex-ID
agm009252535
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
111.71
ų
Cell a
8.8779
Å
Cell b
8.8779
Å
Cell c
8.8779
Å
α angle
159.97
°
β angle
152.19
°
γ angle
34.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Mo2Ru3
Cr
3.00 · 37.5%
Mo
2.00 · 25.0%
Ru
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1971
eV/atom
Formation energy
0.1692
eV/atom
Corrected total energy
-77.0060
eV
Raw total energy
-77.0060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
11.2711
Total magnetisation
5.3105
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

MoRu3 Cr Mo

Computed at

2024-10-15 10:13:19.133333

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: agm009252535).

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 agm009252535
data_agm009252535
_cell_length_a     8.87785
_cell_length_b     8.87785
_cell_length_c     8.87785
_cell_angle_alpha  159.96840
_cell_angle_beta   152.18975
_cell_angle_gamma  34.51263
_cell_volume       111.71485
_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
  Cr1 Cr 0.62128 0.12128 0.50000 1.00000
  Cr2 Cr 0.37872 0.87872 0.50000 1.00000
  Cr3 Cr 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.25294 0.25294 0.00000 1.00000
  Mo2 Mo 0.74706 0.74706 0.00000 1.00000
  Ru1 Ru 0.12101 0.62101 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  Ru3 Ru 0.87899 0.37899 0.50000 1.00000
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