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LaGaRh2

Alexandria ALEX

Alex-ID: agm002832201 · Space group: I-42d (#122)

Basic Information

Formula
LaGaRh2
Alex-ID
agm002832201
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
180.35
ų
Cell a
4.6748
Å
Cell b
4.6748
Å
Cell c
8.8900
Å
α angle
74.76
°
β angle
74.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaGaRh2
Rh
4.00 · 50.0%
Ga
2.00 · 25.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4187
eV/atom
Formation energy
-0.4060
eV/atom
Corrected total energy
-48.5670
eV
Raw total energy
-48.5670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1307
eV
DOS at Fermi level
2.7534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

La2GaRh3 LaGa2Rh3

Computed at

2016-12-20 02:42:43

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: agm002832201).

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 agm002832201
data_agm002832201
_cell_length_a     4.67477
_cell_length_b     4.67477
_cell_length_c     8.89005
_cell_angle_alpha  74.75651
_cell_angle_beta   74.75651
_cell_angle_gamma  90.00000
_cell_volume       180.34929
_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
  Rh1 Rh 0.50056 0.12500 0.25000 1.00000
  Rh2 Rh 0.24944 0.62500 0.25000 1.00000
  Rh3 Rh 0.37500 0.49944 0.75000 1.00000
  Rh4 Rh 0.87500 0.75056 0.75000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.25000 0.75000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
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