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Pu(Pa4Rh)2

Alexandria ALEX

Alex-ID: agm003517064 · Space group: C2/m (#12)

Basic Information

Formula
Pu(Pa4Rh)2
Alex-ID
agm003517064
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.88
ų
Cell a
5.9823
Å
Cell b
7.3484
Å
Cell c
7.3484
Å
α angle
56.24
°
β angle
98.37
°
γ angle
98.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Pa4Rh)2
Pu
1.00 · 9.1%
Pa
8.00 · 72.7%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
-0.1353
eV/atom
Corrected total energy
-106.5127
eV
Raw total energy
-106.5127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
20.5520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_304_spg12

Decomposition

PaRh Pu Pa

Computed at

2022-03-17 08:47:50.050814

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: agm003517064).

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 agm003517064
data_agm003517064
_cell_length_a     5.98233
_cell_length_b     7.34836
_cell_length_c     7.34836
_cell_angle_alpha  56.24125
_cell_angle_beta   98.37067
_cell_angle_gamma  98.37067
_cell_volume       264.88332
_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 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.71133 0.15034 0.66890 1.00000
  Pa2 Pa 0.28867 0.33110 0.84966 1.00000
  Pa3 Pa 0.83345 0.16400 0.16400 1.00000
  Pa4 Pa 0.16655 0.83600 0.83600 1.00000
  Pa5 Pa 0.71133 0.66890 0.15034 1.00000
  Pa6 Pa 0.28867 0.84966 0.33110 1.00000
  Pa7 Pa 0.17257 0.41073 0.41073 1.00000
  Pa8 Pa 0.82743 0.58927 0.58927 1.00000
  Rh1 Rh 0.45375 0.26994 0.26994 1.00000
  Rh2 Rh 0.54625 0.73006 0.73006 1.00000
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