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Cr2RuRh

Alexandria ALEX

Alex-ID: agm005706682 · Space group: Cmcm (#63)

Basic Information

Formula
Cr2RuRh
Alex-ID
agm005706682
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
103.70
ų
Cell a
2.6745
Å
Cell b
4.0841
Å
Cell c
9.5882
Å
α angle
90.00
°
β angle
98.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2RuRh
Cr
4.00 · 50.0%
Ru
2.00 · 25.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
0.0181
eV/atom
Corrected total energy
-71.6030
eV
Raw total energy
-71.6030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4402
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_1005_spg63

Decomposition

Cr Ru CrRh2

Computed at

2023-07-11 23:22:58.067021

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: agm005706682).

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 agm005706682
data_agm005706682
_cell_length_a     2.67448
_cell_length_b     4.08409
_cell_length_c     9.58822
_cell_angle_alpha  90.00015
_cell_angle_beta   98.03563
_cell_angle_gamma  89.99995
_cell_volume       103.70208
_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 0.84046 0.74999 0.68209 1.00000
  Cr2 Cr 0.15954 0.25000 0.31791 1.00000
  Cr3 Cr 0.08702 0.75000 0.17375 1.00000
  Cr4 Cr 0.91298 0.24999 0.82625 1.00000
  Ru1 Ru 0.29186 0.24999 0.58509 1.00000
  Ru2 Ru 0.70814 0.75000 0.41491 1.00000
  Rh1 Rh 0.54495 0.24999 0.08969 1.00000
  Rh2 Rh 0.45505 0.74999 0.91031 1.00000
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