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Ga7Cu2Rh3

Alexandria ALEX

Alex-ID: agm025798327 · Space group: P-1 (#2)

Basic Information

Formula
Ga7Cu2Rh3
Alex-ID
agm025798327
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
183.95
ų
Cell a
3.5664
Å
Cell b
4.8073
Å
Cell c
11.5098
Å
α angle
86.47
°
β angle
88.15
°
γ angle
69.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga7Cu2Rh3
Ga
7.00 · 58.3%
Cu
2.00 · 16.7%
Rh
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
-0.3420
eV/atom
Corrected total energy
-55.6831
eV
Raw total energy
-55.6831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0809
eV
DOS at Fermi level
3.9238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_678_spg5

Decomposition

Ga4Cu9 Ga17Rh10 Ga3Rh

Computed at

2025-05-16 00:51:49

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: agm025798327).

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 agm025798327
data_agm025798327
_cell_length_a     3.56640
_cell_length_b     4.80734
_cell_length_c     11.50984
_cell_angle_alpha  86.46843
_cell_angle_beta   88.14637
_cell_angle_gamma  69.06354
_cell_volume       183.94523
_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 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.59622 0.77728 0.13492 1.00000
  Ga3 Ga 0.86562 0.21490 0.22488 1.00000
  Ga4 Ga 0.46027 0.99162 0.38619 1.00000
  Ga5 Ga 0.40378 0.22272 0.86508 1.00000
  Ga6 Ga 0.53973 0.00838 0.61381 1.00000
  Ga7 Ga 0.13438 0.78510 0.77512 1.00000
  Cu1 Cu 0.29042 0.40155 0.07577 1.00000
  Cu2 Cu 0.70958 0.59845 0.92423 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.14859 0.63461 0.29547 1.00000
  Rh3 Rh 0.85141 0.36539 0.70453 1.00000
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