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Cr2Ru2Rh7

Alexandria ALEX

Alex-ID: agm005572142 · Space group: C2/m (#12)

Basic Information

Formula
Cr2Ru2Rh7
Alex-ID
agm005572142
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.71
ų
Cell a
4.6652
Å
Cell b
8.9284
Å
Cell c
5.9792
Å
α angle
41.70
°
β angle
81.90
°
γ angle
79.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Ru2Rh7
Cr
2.00 · 18.2%
Ru
2.00 · 18.2%
Rh
7.00 · 63.6%

Energy & Stability

Energy above hull
0.3750
eV/atom
Formation energy
0.2874
eV/atom
Corrected total energy
-86.0969
eV
Raw total energy
-86.0969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_250_spg12

Decomposition

CrRh3 CrRh5 Ru

Computed at

2023-06-04 06:27:53.028619

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: agm005572142).

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 agm005572142
data_agm005572142
_cell_length_a     4.66524
_cell_length_b     8.92840
_cell_length_c     5.97921
_cell_angle_alpha  41.70143
_cell_angle_beta   81.90399
_cell_angle_gamma  79.12738
_cell_volume       162.70793
_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 0.71321 0.48107 0.00000 1.00000
  Cr2 Cr 0.28679 0.51893 1.00000 1.00000
  Ru1 Ru 0.50000 0.17122 0.65756 1.00000
  Ru2 Ru 0.50000 0.82878 0.34244 1.00000
  Rh1 Rh 0.75325 0.06875 0.34882 1.00000
  Rh2 Rh 0.24675 0.58243 0.34882 1.00000
  Rh3 Rh 0.24675 0.93125 0.65118 1.00000
  Rh4 Rh 0.75325 0.41757 0.65118 1.00000
  Rh5 Rh 0.76342 0.74679 0.00000 1.00000
  Rh6 Rh 0.00000 0.00000 0.00000 1.00000
  Rh7 Rh 0.23658 0.25321 1.00000 1.00000
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