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CrRh4

Alexandria ALEX

Alex-ID: agm005407700 · Space group: I4/mmm (#139)

Basic Information

Formula
CrRh4
Alex-ID
agm005407700
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
79.73
ų
Cell a
6.7351
Å
Cell b
6.7351
Å
Cell c
6.7351
Å
α angle
149.23
°
β angle
149.23
°
γ angle
44.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrRh4
Cr
1.00 · 20.0%
Rh
4.00 · 80.0%

Energy & Stability

Energy above hull
0.5352
eV/atom
Formation energy
0.4351
eV/atom
Corrected total energy
-36.8534
eV
Raw total energy
-36.8534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
6.1714
Total magnetisation
2.9381
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

CrRh3 CrRh5

Computed at

2023-03-19 09:04:18.660020

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: agm005407700).

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 agm005407700
data_agm005407700
_cell_length_a     6.73510
_cell_length_b     6.73510
_cell_length_c     6.73510
_cell_angle_alpha  149.23084
_cell_angle_beta   149.23084
_cell_angle_gamma  44.07164
_cell_volume       79.72804
_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
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
  Rh2 Rh 0.40285 0.40285 0.00000 1.00000
  Rh3 Rh 0.59715 0.59715 0.00000 1.00000
  Rh4 Rh 0.25000 0.75000 0.50000 1.00000
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