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CrRuRh3

Alexandria ALEX

Alex-ID: agm005779783 · Space group: R-3 (#148)

Basic Information

Formula
CrRuRh3
Alex-ID
agm005779783
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
143.97
ų
Cell a
7.4468
Å
Cell b
7.4468
Å
Cell c
5.2414
Å
α angle
44.73
°
β angle
44.73
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrRuRh3
Cr
2.00 · 20.0%
Ru
2.00 · 20.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3640
eV/atom
Formation energy
0.2713
eV/atom
Corrected total energy
-79.1939
eV
Raw total energy
-79.1939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1104_spg167

Decomposition

CrRh3 Ru

Computed at

2023-07-03 15:56:50.523054

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: agm005779783).

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 agm005779783
data_agm005779783
_cell_length_a     7.44684
_cell_length_b     7.44684
_cell_length_c     5.24136
_cell_angle_alpha  44.73322
_cell_angle_beta   44.73322
_cell_angle_gamma  60.00001
_cell_volume       143.97118
_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 0.62939 0.62939 0.11183 1.00000
  Cr2 Cr 0.37061 0.37061 0.88817 1.00000
  Ru1 Ru 0.86142 0.86142 0.41574 1.00000
  Ru2 Ru 0.13858 0.13858 0.58426 1.00000
  Rh1 Rh 0.26028 0.90766 0.24875 1.00000
  Rh2 Rh 0.90766 0.58331 0.24875 1.00000
  Rh3 Rh 0.58331 0.26028 0.24875 1.00000
  Rh4 Rh 0.73972 0.09234 0.75125 1.00000
  Rh5 Rh 0.09234 0.41669 0.75125 1.00000
  Rh6 Rh 0.41669 0.73972 0.75125 1.00000
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