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CoRh4

Alexandria ALEX

Alex-ID: agm005544331 · Space group: I4/mmm (#139)

Basic Information

Formula
CoRh4
Alex-ID
agm005544331
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
83.66
ų
Cell a
4.7393
Å
Cell b
5.0105
Å
Cell c
4.7393
Å
α angle
118.23
°
β angle
90.00
°
γ angle
118.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoRh4
Co
1.00 · 20.0%
Rh
4.00 · 80.0%

Energy & Stability

Energy above hull
0.8689
eV/atom
Formation energy
0.8689
eV/atom
Corrected total energy
-32.1849
eV
Raw total energy
-32.1849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
9.5018
Total magnetisation
2.3540
μB

Additional Information

Prototype ID

AB4_42_spg12

Decomposition

Rh Co

Computed at

2023-05-28 22:55:03.086190

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: agm005544331).

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 agm005544331
data_agm005544331
_cell_length_a     4.73935
_cell_length_b     5.01045
_cell_length_c     4.73935
_cell_angle_alpha  118.22575
_cell_angle_beta   89.99993
_cell_angle_gamma  118.22575
_cell_volume       83.66358
_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 0.25000 0.50000 0.75000 1.00000
  Rh2 Rh 0.75000 0.50000 0.25000 1.00000
  Rh3 Rh 0.65669 0.31338 0.65669 1.00000
  Rh4 Rh 0.34331 0.68662 0.34331 1.00000
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