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Cr2Ru3Rh4

Alexandria ALEX

Alex-ID: agm005686098 · Space group: P-1 (#2)

Basic Information

Formula
Cr2Ru3Rh4
Alex-ID
agm005686098
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
243.59
ų
Cell a
4.6760
Å
Cell b
6.8923
Å
Cell c
8.3371
Å
α angle
71.41
°
β angle
73.87
°
γ angle
89.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Ru3Rh4
Cr
4.00 · 22.2%
Ru
6.00 · 33.3%
Rh
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-0.0444
eV/atom
Corrected total energy
-153.7588
eV
Raw total energy
-153.7588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
18.1739
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C4_842_spg2

Decomposition

Ru CrRh2

Computed at

2023-06-30 21:23:19.042610

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: agm005686098).

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 agm005686098
data_agm005686098
_cell_length_a     4.67605
_cell_length_b     6.89231
_cell_length_c     8.33706
_cell_angle_alpha  71.40593
_cell_angle_beta   73.87248
_cell_angle_gamma  89.75887
_cell_volume       243.59310
_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 0.16116 0.74963 0.49966 1.00000
  Cr2 Cr 0.26933 0.52598 0.28088 1.00000
  Cr3 Cr 0.83884 0.25037 0.50034 1.00000
  Cr4 Cr 0.73067 0.47402 0.71912 1.00000
  Ru1 Ru 0.05292 0.97925 0.71641 1.00000
  Ru2 Ru 0.39056 0.30905 0.05102 1.00000
  Ru3 Ru 0.94708 0.02075 0.28359 1.00000
  Ru4 Ru 0.60944 0.69095 0.94898 1.00000
  Ru5 Ru 0.26364 0.37148 0.60343 1.00000
  Ru6 Ru 0.73636 0.62852 0.39657 1.00000
  Rh1 Rh 0.50863 0.09442 0.82173 1.00000
  Rh2 Rh 0.94261 0.19945 0.94245 1.00000
  Rh3 Rh 0.49137 0.90558 0.17827 1.00000
  Rh4 Rh 0.05739 0.80055 0.05755 1.00000
  Rh5 Rh 0.61648 0.85736 0.61166 1.00000
  Rh6 Rh 0.83570 0.41149 0.17700 1.00000
  Rh7 Rh 0.38352 0.14264 0.38834 1.00000
  Rh8 Rh 0.16430 0.58851 0.82300 1.00000
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