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PuPaRh

Alexandria ALEX

Alex-ID: agm005690606 · Space group: P-1 (#2)

Basic Information

Formula
PuPaRh
Alex-ID
agm005690606
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
124.32
ų
Cell a
3.5610
Å
Cell b
5.0548
Å
Cell c
7.6412
Å
α angle
65.71
°
β angle
91.46
°
γ angle
83.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPaRh
Pu
2.00 · 33.3%
Pa
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
-0.3797
eV/atom
Corrected total energy
-64.6424
eV
Raw total energy
-64.6424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
11.8554
Total magnetisation
10.2072
μB

Additional Information

Prototype ID

ABC_703_spg2

Decomposition

PaRh Pu

Computed at

2023-06-18 12:01:10.183689

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: agm005690606).

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 agm005690606
data_agm005690606
_cell_length_a     3.56102
_cell_length_b     5.05484
_cell_length_c     7.64121
_cell_angle_alpha  65.70881
_cell_angle_beta   91.46149
_cell_angle_gamma  83.97830
_cell_volume       124.31743
_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 0.77417 0.78890 0.47212 1.00000
  Pu2 Pu 0.22583 0.21110 0.52788 1.00000
  Pa1 Pa 0.49628 0.61400 0.19514 1.00000
  Pa2 Pa 0.50372 0.38600 0.80486 1.00000
  Rh1 Rh 0.92533 0.82040 0.88161 1.00000
  Rh2 Rh 0.07467 0.17960 0.11839 1.00000
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