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Cr2GaRh3

Alexandria ALEX

Alex-ID: agm032294271 · Space group: Cmmm (#65)

Basic Information

Formula
Cr2GaRh3
Alex-ID
agm032294271
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
167.25
ų
Cell a
6.8500
Å
Cell b
6.8500
Å
Cell c
5.9494
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2GaRh3
Cr
4.00 · 33.3%
Ga
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-0.2194
eV/atom
Corrected total energy
-91.2941
eV
Raw total energy
-91.2941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
13.3915
Total magnetisation
12.2023
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

CrGaRh2 Cr CrRh2

Computed at

2025-04-13 18:24:26

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: agm032294271).

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 agm032294271
data_agm032294271
_cell_length_a     6.84999
_cell_length_b     6.84999
_cell_length_c     5.94939
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.19391
_cell_volume       167.24666
_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 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Cr3 Cr 0.83269 0.16731 0.00000 1.00000
  Cr4 Cr 0.16731 0.83269 0.00000 1.00000
  Ga1 Ga 0.83864 0.16136 0.50000 1.00000
  Ga2 Ga 0.16136 0.83864 0.50000 1.00000
  Rh1 Rh 0.33166 0.66834 0.24903 1.00000
  Rh2 Rh 0.00000 0.00000 0.75537 1.00000
  Rh3 Rh 0.66834 0.33166 0.75097 1.00000
  Rh4 Rh 0.33166 0.66834 0.75097 1.00000
  Rh5 Rh 0.66834 0.33166 0.24903 1.00000
  Rh6 Rh 0.00000 0.00000 0.24463 1.00000
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