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La6GaRh2

Alexandria ALEX

Alex-ID: agm003498511 · Space group: C2/m (#12)

Basic Information

Formula
La6GaRh2
Alex-ID
agm003498511
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.70
ų
Cell a
5.4943
Å
Cell b
6.7385
Å
Cell c
9.6341
Å
α angle
123.19
°
β angle
90.00
°
γ angle
114.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6GaRh2
La
6.00 · 66.7%
Ga
1.00 · 11.1%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
-0.4192
eV/atom
Corrected total energy
-51.0694
eV
Raw total energy
-51.0694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2172
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_680_spg12

Decomposition

La5Ga3 La7Rh3 LaGa

Computed at

2022-02-24 17:14:11.079854

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: agm003498511).

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 agm003498511
data_agm003498511
_cell_length_a     5.49430
_cell_length_b     6.73847
_cell_length_c     9.63408
_cell_angle_alpha  123.18504
_cell_angle_beta   90.00000
_cell_angle_gamma  114.05930
_cell_volume       260.69937
_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 0.98530 0.97061 0.82705 1.00000
  La2 La 0.70752 0.41503 0.11707 1.00000
  La3 La 0.29248 0.58497 0.88293 1.00000
  La4 La 0.62859 0.25717 0.47686 1.00000
  La5 La 0.37141 0.74283 0.52314 1.00000
  La6 La 0.01470 0.02939 0.17295 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.69880 0.39759 0.80310 1.00000
  Rh2 Rh 0.30120 0.60241 0.19690 1.00000
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