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Pu3In3Rh2

Alexandria ALEX

Alex-ID: agm002235233 · Space group: P-62m (#189)

Basic Information

Formula
Pu3In3Rh2
Alex-ID
agm002235233
Elements
3
Sites
8
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
165.69
ų
Cell a
2.9002
Å
Cell b
8.1220
Å
Cell c
8.1220
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3In3Rh2
In
3.00 · 37.5%
Rh
2.00 · 25.0%
Pu
3.00 · 37.5%

Energy & Stability

Energy above hull
0.7643
eV/atom
Formation energy
0.3793
eV/atom
Corrected total energy
-62.9733
eV
Raw total energy
-62.9733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.4323
Total magnetisation
-0.3868
μB

Additional Information

Prototype ID

A2B3C3_51_spg189

Decomposition

PuInRh PuIn

Computed at

2018-07-05 02:03:12

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: agm002235233).

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 agm002235233
data_agm002235233
_cell_length_a     2.90021
_cell_length_b     8.12204
_cell_length_c     8.12204
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.68752
_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
  In1 In 0.00000 0.22325 0.22325 1.00000
  In2 In 0.00000 0.77675 0.00000 1.00000
  In3 In 0.00000 0.00000 0.77675 1.00000
  Rh1 Rh 0.00000 0.66667 0.33333 1.00000
  Rh2 Rh 0.00000 0.33333 0.66667 1.00000
  Pu1 Pu 0.50000 0.57977 0.57977 1.00000
  Pu2 Pu 0.50000 0.42023 0.00000 1.00000
  Pu3 Pu 0.50000 0.00000 0.42023 1.00000
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