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AlGa2Rh3

Alexandria ALEX

Alex-ID: agm032302034 · Space group: Cmmm (#65)

Basic Information

Formula
AlGa2Rh3
Alex-ID
agm032302034
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
82.91
ų
Cell a
6.7566
Å
Cell b
6.7566
Å
Cell c
3.0272
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlGa2Rh3
Al
1.00 · 16.7%
Ga
2.00 · 33.3%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.8203
eV/atom
Corrected total energy
-36.7800
eV
Raw total energy
-36.7800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
1.5630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2231_spg65

Decomposition

Al2GaRh3 GaRh

Computed at

2024-08-25 03:45:26.800171

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: agm032302034).

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 agm032302034
data_agm032302034
_cell_length_a     6.75660
_cell_length_b     6.75660
_cell_length_c     3.02716
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.13139
_cell_volume       82.91437
_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
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.66539 0.33461 0.50000 1.00000
  Ga2 Ga 0.33461 0.66539 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.16578 0.83422 0.00000 1.00000
  Rh3 Rh 0.83422 0.16578 0.00000 1.00000
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