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CrCo2Rh3O8

Alexandria ALEX

Alex-ID: agm040502033 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CrCo2Rh3O8
Alex-ID
agm040502033
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
158.07
ų
Cell a
6.0120
Å
Cell b
6.0120
Å
Cell c
6.0120
Å
α angle
61.28
°
β angle
61.28
°
γ angle
61.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCo2Rh3O8
Cr
1.00 · 7.1%
Co
2.00 · 14.3%
Rh
3.00 · 21.4%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.4237
eV/atom
Corrected total energy
-105.5226
eV
Raw total energy
-94.1433
eV

Electronic Structure

Indirect band gap
0.8215
eV
Direct band gap
0.8215
eV
DOS at Fermi level
-0.0433
Total magnetisation
2.8674
μB

Additional Information

Prototype ID

AB2C3D8_101_spg2

Decomposition

CrCo2Rh3O8

Computed at

2025-01-29 01:59:49

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: agm040502033).

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 agm040502033
data_agm040502033
_cell_length_a     6.01200
_cell_length_b     6.01200
_cell_length_c     6.01200
_cell_angle_alpha  61.27840
_cell_angle_beta   61.27840
_cell_angle_gamma  61.27840
_cell_volume       158.06951
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.37713 0.37713 0.37713 1.00000
  Co2 Co 0.62287 0.62287 0.62287 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
  O1 O 0.76029 0.76029 0.76029 1.00000
  O2 O 0.23971 0.23971 0.23971 1.00000
  O3 O 0.76286 0.22102 0.76286 1.00000
  O4 O 0.76286 0.76286 0.22102 1.00000
  O5 O 0.22102 0.76286 0.76286 1.00000
  O6 O 0.23714 0.77898 0.23714 1.00000
  O7 O 0.23714 0.23714 0.77898 1.00000
  O8 O 0.77898 0.23714 0.23714 1.00000
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