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Ce6Co2Rh

Alexandria ALEX

Alex-ID: agm005705795 · Space group: Immm (#71)

Basic Information

Formula
Ce6Co2Rh
Alex-ID
agm005705795
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
413.72
ų
Cell a
8.1362
Å
Cell b
8.1362
Å
Cell c
8.1362
Å
α angle
109.08
°
β angle
107.07
°
γ angle
112.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Co2Rh
Ce
12.00 · 66.7%
Co
4.00 · 22.2%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0734
eV/atom
Formation energy
-0.2172
eV/atom
Corrected total energy
-118.3136
eV
Raw total energy
-118.3136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
47.3239
Total magnetisation
5.8400
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

CeCo Ce CeRh

Computed at

2023-07-07 01:36:39.728526

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: agm005705795).

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 agm005705795
data_agm005705795
_cell_length_a     8.13618
_cell_length_b     8.13620
_cell_length_c     8.13618
_cell_angle_alpha  109.07796
_cell_angle_beta   107.06891
_cell_angle_gamma  112.31010
_cell_volume       413.72376
_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
  Ce1 Ce 0.53273 0.70424 0.82849 1.00000
  Ce2 Ce 0.46727 0.29576 0.17151 1.00000
  Ce3 Ce 0.12426 0.29577 0.82849 1.00000
  Ce4 Ce 0.87574 0.70423 0.17151 1.00000
  Ce5 Ce 0.81696 0.75363 0.57061 1.00000
  Ce6 Ce 0.18304 0.24637 0.42939 1.00000
  Ce7 Ce 0.18304 0.75365 0.93667 1.00000
  Ce8 Ce 0.81696 0.24635 0.06333 1.00000
  Ce9 Ce 0.68502 0.33645 0.65143 1.00000
  Ce10 Ce 0.31498 0.66355 0.34857 1.00000
  Ce11 Ce 0.31499 0.96642 0.65143 1.00000
  Ce12 Ce 0.68501 0.03358 0.34857 1.00000
  Co1 Co 0.50000 0.35502 0.85502 1.00000
  Co2 Co 0.50000 0.64498 0.14498 1.00000
  Co3 Co 0.71010 0.00001 0.71009 1.00000
  Co4 Co 0.28990 0.99999 0.28991 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
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