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CoRh7

Alexandria ALEX

Alex-ID: agm007928072 · Space group: I4/mmm (#139)

Basic Information

Formula
CoRh7
Alex-ID
agm007928072
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
110.94
ų
Cell a
8.0732
Å
Cell b
8.0732
Å
Cell c
8.0732
Å
α angle
152.64
°
β angle
152.64
°
γ angle
39.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoRh7
Co
1.00 · 12.5%
Rh
7.00 · 87.5%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
0.0327
eV/atom
Corrected total energy
-58.3222
eV
Raw total energy
-58.3222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
11.3144
Total magnetisation
2.6180
μB

Additional Information

Prototype ID

AB7_138_spg139

Decomposition

Rh Co

Computed at

2024-03-04 09:30:38.497909

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: agm007928072).

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 agm007928072
data_agm007928072
_cell_length_a     8.07324
_cell_length_b     8.07324
_cell_length_c     8.07324
_cell_angle_alpha  152.64034
_cell_angle_beta   152.64034
_cell_angle_gamma  39.07893
_cell_volume       110.94109
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.87704 0.37704 0.50000 1.00000
  Rh2 Rh 0.74986 0.74986 0.00000 1.00000
  Rh3 Rh 0.62296 0.12296 0.50000 1.00000
  Rh4 Rh 0.50000 0.50000 0.00000 1.00000
  Rh5 Rh 0.37704 0.87704 0.50000 1.00000
  Rh6 Rh 0.25014 0.25014 0.00000 1.00000
  Rh7 Rh 0.12296 0.62296 0.50000 1.00000
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