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CrIrRu3

Alexandria ALEX

Alex-ID: agm005772022 · Space group: R-3m (#166)

Basic Information

Formula
CrIrRu3
Alex-ID
agm005772022
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
98.43
ų
Cell a
5.2664
Å
Cell b
5.2664
Å
Cell c
5.1028
Å
α angle
58.93
°
β angle
58.93
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrIrRu3
Cr
1.00 · 20.0%
Ir
1.00 · 20.0%
Ru
3.00 · 60.0%

Energy & Stability

Energy above hull
1.3527
eV/atom
Formation energy
1.2568
eV/atom
Corrected total energy
-40.0278
eV
Raw total energy
-40.0278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0625
Total magnetisation
-0.5868
μB

Additional Information

Prototype ID

ABC3_688_spg12

Decomposition

CrIr Ru

Computed at

2023-07-03 15:30:32.207272

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: agm005772022).

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 agm005772022
data_agm005772022
_cell_length_a     5.26636
_cell_length_b     5.26636
_cell_length_c     5.10276
_cell_angle_alpha  58.93360
_cell_angle_beta   58.93361
_cell_angle_gamma  60.00000
_cell_volume       98.42823
_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 0.47500 0.47500 0.57500 1.00000
  Ir1 Ir 0.97499 0.97499 0.07503 1.00000
  Ru1 Ru 0.47500 0.97501 0.57499 1.00000
  Ru2 Ru 0.97501 0.47500 0.57499 1.00000
  Ru3 Ru 0.97501 0.97501 0.57499 1.00000
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