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CrGa2Rh3

Alexandria ALEX

Alex-ID: agm035867293 · Space group: P2/m (#10)

Basic Information

Formula
CrGa2Rh3
Alex-ID
agm035867293
Elements
3
Sites
18
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
251.83
ų
Cell a
9.1114
Å
Cell b
3.0451
Å
Cell c
9.5760
Å
α angle
90.00
°
β angle
108.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrGa2Rh3
Cr
3.00 · 16.7%
Ga
6.00 · 33.3%
Rh
9.00 · 50.0%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-0.4873
eV/atom
Corrected total energy
-121.9799
eV
Raw total energy
-121.9799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
12.8879
Total magnetisation
10.1257
μB

Additional Information

Prototype ID

AB2C3_6397_spg10

Decomposition

CrGaRh2 CrGa3Rh4

Computed at

2025-04-15 05:02:54

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: agm035867293).

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 agm035867293
data_agm035867293
_cell_length_a     9.11145
_cell_length_b     3.04506
_cell_length_c     9.57602
_cell_angle_alpha  90.00000
_cell_angle_beta   108.58407
_cell_angle_gamma  90.00000
_cell_volume       251.83224
_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 0.77370 0.00000 0.83440 1.00000
  Cr2 Cr 0.22630 0.00000 0.16560 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.67726 0.00000 0.50684 1.00000
  Ga2 Ga 0.32274 0.00000 0.49316 1.00000
  Ga3 Ga 0.89294 0.00000 0.16625 1.00000
  Ga4 Ga 0.10706 0.00000 0.83375 1.00000
  Ga5 Ga 0.45356 0.00000 0.83213 1.00000
  Ga6 Ga 0.54644 0.00000 0.16787 1.00000
  Rh1 Rh 0.66575 0.50000 0.00572 1.00000
  Rh2 Rh 0.33425 0.50000 0.99428 1.00000
  Rh3 Rh 0.45041 0.50000 0.33877 1.00000
  Rh4 Rh 0.54959 0.50000 0.66123 1.00000
  Rh5 Rh 0.77577 0.50000 0.33097 1.00000
  Rh6 Rh 0.22423 0.50000 0.66903 1.00000
  Rh7 Rh 0.00000 0.50000 0.00000 1.00000
  Rh8 Rh 0.10980 0.50000 0.33039 1.00000
  Rh9 Rh 0.89020 0.50000 0.66961 1.00000
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