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CrRh2

Alexandria ALEX

Alex-ID: agm005431357 · Space group: I4_1/amd (#141)

Basic Information

Formula
CrRh2
Alex-ID
agm005431357
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
83.30
ų
Cell a
11.6019
Å
Cell b
11.6019
Å
Cell c
11.6019
Å
α angle
166.65
°
β angle
166.65
°
γ angle
18.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrRh2
Cr
2.00 · 33.3%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1470
eV/atom
Formation energy
0.0220
eV/atom
Corrected total energy
-48.5204
eV
Raw total energy
-48.5204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
7.5453
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

CrRh2

Computed at

2023-03-20 16:41:22.568186

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: agm005431357).

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 agm005431357
data_agm005431357
_cell_length_a     11.60192
_cell_length_b     11.60192
_cell_length_c     11.60192
_cell_angle_alpha  166.64634
_cell_angle_beta   166.64634
_cell_angle_gamma  18.92817
_cell_volume       83.29650
_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
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.32411 0.82411 0.50000 1.00000
  Rh2 Rh 0.17589 0.67589 0.50000 1.00000
  Rh3 Rh 0.57411 0.57411 0.00000 1.00000
  Rh4 Rh 0.42589 0.42589 0.00000 1.00000
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