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Cr2Ru2Rh

Alexandria ALEX

Alex-ID: agm002918232 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr2Ru2Rh
Alex-ID
agm002918232
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
73.19
ų
Cell a
3.6290
Å
Cell b
3.6290
Å
Cell c
6.1215
Å
α angle
72.76
°
β angle
72.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Ru2Rh
Ru
2.00 · 40.0%
Rh
1.00 · 20.0%
Cr
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5385
eV/atom
Formation energy
0.5010
eV/atom
Corrected total energy
-42.6448
eV
Raw total energy
-42.6448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Cr Ru CrRh2

Computed at

2016-12-09 21:55:12

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: agm002918232).

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 agm002918232
data_agm002918232
_cell_length_a     3.62899
_cell_length_b     3.62899
_cell_length_c     6.12153
_cell_angle_alpha  72.75779
_cell_angle_beta   72.75779
_cell_angle_gamma  90.00000
_cell_volume       73.19286
_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
  Ru1 Ru 0.39088 0.39088 0.21825 1.00000
  Ru2 Ru 0.60912 0.60912 0.78175 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.75000 0.25000 0.50000 1.00000
  Cr2 Cr 0.25000 0.75000 0.50000 1.00000
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