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GaGeRh

Alexandria ALEX

Alex-ID: agm005690941 · Space group: Ima2 (#46)

Alexandria Database API

Basic Information

Formula
GaGeRh
Alex-ID
agm005690941
Elements
3
Sites
6
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
96.59
ų
Cell a
5.0127
Å
Cell b
5.0127
Å
Cell c
5.0127
Å
α angle
107.46
°
β angle
107.50
°
γ angle
113.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaGeRh
Ga
2.00 · 33.3%
Ge
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1044
eV/atom
Formation energy
-0.4018
eV/atom
Corrected total energy
-32.4069
eV
Raw total energy
-32.4069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
2.4835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7631_spg46

Decomposition

Ga3Ge4Rh3 GaRh

Computed at

2023-06-17 09:32:17.925090

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: agm005690941).

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 agm005690941
data_agm005690941
_cell_length_a     5.01269
_cell_length_b     5.01269
_cell_length_c     5.01269
_cell_angle_alpha  107.46045
_cell_angle_beta   107.49640
_cell_angle_gamma  113.53486
_cell_volume       96.59091
_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 0.40448 0.52798 0.43246 1.00000
  Ga2 Ga 0.59552 0.02798 0.12349 1.00000
  Ge1 Ge 0.09193 0.21677 0.80870 1.00000
  Ge2 Ge 0.90807 0.71677 0.12483 1.00000
  Rh1 Rh 0.00000 0.62316 0.62316 1.00000
  Rh2 Rh 0.50000 0.12316 0.62316 1.00000
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