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Pu2GaRh3

Alexandria ALEX

Alex-ID: agm005684237 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pu2GaRh3
Alex-ID
agm005684237
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
107.35
ų
Cell a
5.1152
Å
Cell b
5.1152
Å
Cell c
5.1152
Å
α angle
66.22
°
β angle
66.22
°
γ angle
66.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2GaRh3
Pu
2.00 · 33.3%
Ga
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6611
eV/atom
Corrected total energy
-57.7160
eV
Raw total energy
-57.7160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5971
Total magnetisation
10.0405
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Pu2GaRh3

Computed at

2023-08-18 01:32:47.373342

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: agm005684237).

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 agm005684237
data_agm005684237
_cell_length_a     5.11525
_cell_length_b     5.11525
_cell_length_c     5.11525
_cell_angle_alpha  66.21533
_cell_angle_beta   66.21534
_cell_angle_gamma  66.21533
_cell_volume       107.34609
_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
  Pu1 Pu 0.37572 0.37572 0.37572 1.00000
  Pu2 Pu 0.62428 0.62428 0.62428 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
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