Navigation

HEAS Data Platform · Materials Science Database

La4GaRh2

Alexandria ALEX

Alex-ID: agm005994779 · Space group: Cc (#9)

Basic Information

Formula
La4GaRh2
Alex-ID
agm005994779
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
382.66
ų
Cell a
7.1460
Å
Cell b
7.2257
Å
Cell c
8.8280
Å
α angle
108.03
°
β angle
107.69
°
γ angle
104.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4GaRh2
Rh
4.00 · 28.6%
Ga
2.00 · 14.3%
La
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-0.6255
eV/atom
Corrected total energy
-83.6410
eV
Raw total energy
-83.6410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.7912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_905_spg9

Decomposition

La3(GaRh)2 La5Rh3 LaGa

Computed at

2023-09-25 04:37:14

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: agm005994779).

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 agm005994779
data_agm005994779
_cell_length_a     7.14596
_cell_length_b     7.22575
_cell_length_c     8.82798
_cell_angle_alpha  108.02560
_cell_angle_beta   107.68871
_cell_angle_gamma  104.27809
_cell_volume       382.66017
_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 0.22614 0.59437 0.06622 1.00000
  Rh2 Rh 0.57280 0.10956 0.93549 1.00000
  Rh3 Rh 0.90994 0.77818 0.43378 1.00000
  Rh4 Rh 0.38728 0.42408 0.56449 1.00000
  Ga1 Ga 0.71200 0.32222 0.51376 1.00000
  Ga2 Ga 0.94822 0.05832 0.98624 1.00000
  La1 La 0.16283 0.75573 0.79296 1.00000
  La2 La 0.74109 0.46103 0.88721 1.00000
  La3 La 0.03304 0.44297 0.31727 1.00000
  La4 La 0.60391 0.82381 0.61281 1.00000
  La5 La 0.21566 0.97769 0.31405 1.00000
  La6 La 0.65161 0.91365 0.18600 1.00000
  La7 La 0.11975 0.21274 0.70705 1.00000
  La8 La 0.46574 0.37566 0.18266 1.00000
Get direct link