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Ga2AgRh3

Alexandria ALEX

Alex-ID: agm012771504 · Space group: Cmmm (#65)

Basic Information

Formula
Ga2AgRh3
Alex-ID
agm012771504
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
87.97
ų
Cell a
6.9097
Å
Cell b
6.9097
Å
Cell c
3.0272
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2AgRh3
Ga
2.00 · 33.3%
Ag
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0811
eV/atom
Formation energy
-0.3827
eV/atom
Corrected total energy
-33.2604
eV
Raw total energy
-33.2604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0595
eV
DOS at Fermi level
3.5720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

Ga3Rh5 Ag GaRh

Computed at

2025-04-14 01:03:21

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: agm012771504).

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 agm012771504
data_agm012771504
_cell_length_a     6.90974
_cell_length_b     6.90974
_cell_length_c     3.02717
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.50794
_cell_volume       87.96886
_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 0.83883 0.16117 0.00000 1.00000
  Ga2 Ga 0.16117 0.83883 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.32160 0.67840 0.50000 1.00000
  Rh3 Rh 0.67840 0.32160 0.50000 1.00000
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