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GaCuRh

Alexandria ALEX

Alex-ID: agm005693329 · Space group: C2/m (#12)

Basic Information

Formula
GaCuRh
Alex-ID
agm005693329
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
83.57
ų
Cell a
3.5709
Å
Cell b
3.5709
Å
Cell c
6.5548
Å
α angle
90.54
°
β angle
90.54
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCuRh
Ga
2.00 · 33.3%
Cu
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1613
eV/atom
Formation energy
-0.2947
eV/atom
Corrected total energy
-30.8494
eV
Raw total energy
-30.8494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
4.2529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9911_spg59

Decomposition

Cu GaRh

Computed at

2023-06-17 06:32:55.455957

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: agm005693329).

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 agm005693329
data_agm005693329
_cell_length_a     3.57088
_cell_length_b     3.57088
_cell_length_c     6.55475
_cell_angle_alpha  90.53952
_cell_angle_beta   90.53952
_cell_angle_gamma  89.98800
_cell_volume       83.57348
_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
  Ga1 Ga 0.75541 0.75541 0.28178 1.00000
  Ga2 Ga 0.24459 0.24459 0.71822 1.00000
  Cu1 Cu 0.75012 0.24988 0.00000 1.00000
  Cu2 Cu 0.24988 0.75012 1.00000 1.00000
  Rh1 Rh 0.25645 0.25645 0.33645 1.00000
  Rh2 Rh 0.74355 0.74355 0.66355 1.00000
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