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CrMo2Ru3

Alexandria ALEX

Alex-ID: agm033294894 · Space group: Cmmm (#65)

Basic Information

Formula
CrMo2Ru3
Alex-ID
agm033294894
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
86.59
ų
Cell a
7.3240
Å
Cell b
7.3240
Å
Cell c
2.8387
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrMo2Ru3
Cr
1.00 · 16.7%
Mo
2.00 · 33.3%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1734
eV/atom
Formation energy
0.1362
eV/atom
Corrected total energy
-58.2957
eV
Raw total energy
-58.2957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
7.0356
Total magnetisation
0.5667
μB

Additional Information

Prototype ID

AB2C3_3066_spg71

Decomposition

MoRu3 Cr Mo

Computed at

2024-10-21 16:34:31.864996

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: agm033294894).

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 agm033294894
data_agm033294894
_cell_length_a     7.32403
_cell_length_b     7.32403
_cell_length_c     2.83866
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.34107
_cell_volume       86.59430
_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 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.68647 0.31353 0.00000 1.00000
  Mo2 Mo 0.31353 0.68647 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.14161 0.85839 0.50000 1.00000
  Ru3 Ru 0.85839 0.14161 0.50000 1.00000
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