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Cr3OsRu2

Alexandria ALEX

Alex-ID: agm012043971 · Space group: Cmmm (#65)

Basic Information

Formula
Cr3OsRu2
Alex-ID
agm012043971
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
78.23
ų
Cell a
5.9990
Å
Cell b
5.9990
Å
Cell c
3.6478
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3OsRu2
Cr
3.00 · 50.0%
Os
1.00 · 16.7%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
0.1206
eV/atom
Corrected total energy
-57.9282
eV
Raw total energy
-57.9282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
7.1731
Total magnetisation
0.0028
μB

Additional Information

Prototype ID

AB2C3_414_spg10

Decomposition

CrOs2Ru5 Cr CrOs3

Computed at

2024-10-21 15:35:55.570733

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: agm012043971).

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 agm012043971
data_agm012043971
_cell_length_a     5.99897
_cell_length_b     5.99897
_cell_length_c     3.64780
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.42238
_cell_volume       78.22885
_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 0.33385 0.66615 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.66615 0.33385 0.50000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.83300 0.16700 0.00000 1.00000
  Ru2 Ru 0.16700 0.83300 0.00000 1.00000
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