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Ga5GeRh6

Alexandria ALEX

Alex-ID: agm063000481 · Space group: Immm (#71)

Basic Information

Formula
Ga5GeRh6
Alex-ID
agm063000481
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.67
ų
Cell a
7.3828
Å
Cell b
7.3828
Å
Cell c
7.3828
Å
α angle
146.68
°
β angle
129.15
°
γ angle
62.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga5GeRh6
Ga
5.00 · 41.7%
Ge
1.00 · 8.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.6244
eV/atom
Corrected total energy
-71.3659
eV
Raw total energy
-71.3659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

GeRh GaRh

Computed at

2024-09-26 05:22:23.638042

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: agm063000481).

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 agm063000481
data_agm063000481
_cell_length_a     7.38284
_cell_length_b     7.38284
_cell_length_c     7.38284
_cell_angle_alpha  146.68445
_cell_angle_beta   129.14546
_cell_angle_gamma  62.16352
_cell_volume       169.67105
_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 0.17049 0.67049 0.50000 1.00000
  Ga2 Ga 0.33480 0.33480 0.00000 1.00000
  Ga3 Ga 0.50000 0.00000 0.50000 1.00000
  Ga4 Ga 0.66520 0.66520 0.00000 1.00000
  Ga5 Ga 0.82951 0.32951 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.08182 0.83450 0.24732 1.00000
  Rh2 Rh 0.58718 0.83450 0.75268 1.00000
  Rh3 Rh 0.24500 0.50000 0.74500 1.00000
  Rh4 Rh 0.75500 0.50000 0.25500 1.00000
  Rh5 Rh 0.41282 0.16550 0.24732 1.00000
  Rh6 Rh 0.91818 0.16550 0.75268 1.00000
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