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LaGa3Rh

Alexandria ALEX

Alex-ID: agm070064547 · Space group: I4mm (#107)

Basic Information

Formula
LaGa3Rh
Alex-ID
agm070064547
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
100.66
ų
Cell a
6.1470
Å
Cell b
6.1470
Å
Cell c
6.1470
Å
α angle
138.57
°
β angle
138.57
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaGa3Rh
La
1.00 · 20.0%
Ga
3.00 · 60.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.7125
eV/atom
Corrected total energy
-24.9296
eV
Raw total energy
-24.9296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1066_spg8

Decomposition

La2(Ga3Rh)3 LaGa2 La2Ga5Rh3

Computed at

2025-04-13 22:03:10

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: agm070064547).

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 agm070064547
data_agm070064547
_cell_length_a     6.14704
_cell_length_b     6.14704
_cell_length_c     6.14704
_cell_angle_alpha  138.56893
_cell_angle_beta   138.56893
_cell_angle_gamma  60.03276
_cell_volume       100.66002
_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
  La1 La 0.99619 0.99619 0.00000 1.00000
  Ga1 Ga 0.74435 0.24435 0.50000 1.00000
  Ga2 Ga 0.59243 0.59243 0.00000 1.00000
  Ga3 Ga 0.24435 0.74435 0.50000 1.00000
  Rh1 Rh 0.36170 0.36170 1.00000 1.00000
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