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Ga6Cu5Rh

Alexandria ALEX

Alex-ID: agm003676664 · Space group: C2/m (#12)

Basic Information

Formula
Ga6Cu5Rh
Alex-ID
agm003676664
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.44
ų
Cell a
4.8688
Å
Cell b
8.4685
Å
Cell c
5.9841
Å
α angle
44.96
°
β angle
81.43
°
γ angle
77.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga6Cu5Rh
Ga
6.00 · 50.0%
Cu
5.00 · 41.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1202
eV/atom
Formation energy
-0.0771
eV/atom
Corrected total energy
-47.2522
eV
Raw total energy
-47.2522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
3.6932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_56_spg12

Decomposition

Ga4Cu9 Ga2Cu Ga3Rh

Computed at

2022-04-09 21:34:30.190407

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: agm003676664).

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 agm003676664
data_agm003676664
_cell_length_a     4.86879
_cell_length_b     8.46854
_cell_length_c     5.98411
_cell_angle_alpha  44.96113
_cell_angle_beta   81.42606
_cell_angle_gamma  77.83686
_cell_volume       170.43506
_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 0.75089 0.08109 0.33303 1.00000
  Ga2 Ga 0.24911 0.58587 0.33303 1.00000
  Ga3 Ga 0.25050 0.24521 0.00000 1.00000
  Ga4 Ga 0.74950 0.75479 1.00000 1.00000
  Ga5 Ga 0.75089 0.41413 0.66697 1.00000
  Ga6 Ga 0.24911 0.91891 0.66697 1.00000
  Cu1 Cu 0.50000 0.17473 0.65054 1.00000
  Cu2 Cu 0.00000 0.33966 0.32068 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 0.00000 0.66034 0.67932 1.00000
  Cu5 Cu 0.50000 0.82527 0.34946 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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