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Pu2CrRh3

Alexandria ALEX

Alex-ID: agm033390113 · Space group: R-3m (#166)

Basic Information

Formula
Pu2CrRh3
Alex-ID
agm033390113
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
106.32
ų
Cell a
5.1497
Å
Cell b
5.1497
Å
Cell c
5.1497
Å
α angle
64.61
°
β angle
64.61
°
γ angle
64.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2CrRh3
Pu
2.00 · 33.3%
Cr
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0669
eV/atom
Formation energy
-0.3376
eV/atom
Corrected total energy
-62.3672
eV
Raw total energy
-62.3672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9282
Total magnetisation
12.6159
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

PuRh2 Cr PuRh

Computed at

2025-04-13 18:24:02

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: agm033390113).

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 agm033390113
data_agm033390113
_cell_length_a     5.14968
_cell_length_b     5.14968
_cell_length_c     5.14968
_cell_angle_alpha  64.60786
_cell_angle_beta   64.60786
_cell_angle_gamma  64.60786
_cell_volume       106.31632
_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 0.37793 0.37793 0.37793 1.00000
  Pu2 Pu 0.62207 0.62207 0.62207 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
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