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Pu(ZrPa)3

Alexandria ALEX

Alex-ID: agm005877106 · Space group: R-3 (#148)

Basic Information

Formula
Pu(ZrPa)3
Alex-ID
agm005877106
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
337.58
ų
Cell a
7.2387
Å
Cell b
7.2387
Å
Cell c
7.2387
Å
α angle
72.93
°
β angle
72.93
°
γ angle
72.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(ZrPa)3
Pu
2.00 · 14.3%
Zr
6.00 · 42.9%
Pa
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0881
eV/atom
Formation energy
0.0881
eV/atom
Corrected total energy
-135.7110
eV
Raw total energy
-135.7110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.4791
Total magnetisation
8.2784
μB

Additional Information

Prototype ID

AB3C3_287_spg148

Decomposition

Pu Zr Pa

Computed at

2023-08-07 02:17:14.189706

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: agm005877106).

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 agm005877106
data_agm005877106
_cell_length_a     7.23869
_cell_length_b     7.23870
_cell_length_c     7.23870
_cell_angle_alpha  72.93233
_cell_angle_beta   72.93237
_cell_angle_gamma  72.93228
_cell_volume       337.58347
_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 0.25943 0.25943 0.25943 1.00000
  Pu2 Pu 0.74057 0.74057 0.74057 1.00000
  Zr1 Zr 0.68596 0.09331 0.96820 1.00000
  Zr2 Zr 0.09331 0.96820 0.68596 1.00000
  Zr3 Zr 0.96820 0.68596 0.09331 1.00000
  Zr4 Zr 0.03180 0.31404 0.90669 1.00000
  Zr5 Zr 0.90669 0.03180 0.31404 1.00000
  Zr6 Zr 0.31404 0.90669 0.03180 1.00000
  Pa1 Pa 0.60780 0.47157 0.17315 1.00000
  Pa2 Pa 0.17315 0.60780 0.47157 1.00000
  Pa3 Pa 0.47157 0.17315 0.60780 1.00000
  Pa4 Pa 0.52843 0.82685 0.39220 1.00000
  Pa5 Pa 0.82685 0.39220 0.52843 1.00000
  Pa6 Pa 0.39220 0.52843 0.82685 1.00000
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