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Pu(ZrPa3)2

Alexandria ALEX

Alex-ID: agm005652584 · Space group: C2/m (#12)

Basic Information

Formula
Pu(ZrPa3)2
Alex-ID
agm005652584
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
434.76
ų
Cell a
5.5588
Å
Cell b
10.8532
Å
Cell c
10.8532
Å
α angle
94.66
°
β angle
120.36
°
γ angle
120.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(ZrPa3)2
Pu
2.00 · 11.1%
Zr
4.00 · 22.2%
Pa
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1016
eV/atom
Formation energy
0.1016
eV/atom
Corrected total energy
-175.0123
eV
Raw total energy
-175.0123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
38.2618
Total magnetisation
9.1221
μB

Additional Information

Prototype ID

AB2C6_1347_spg12

Decomposition

Pu Zr Pa

Computed at

2023-07-13 00:16:09.710470

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: agm005652584).

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 agm005652584
data_agm005652584
_cell_length_a     5.55876
_cell_length_b     10.85323
_cell_length_c     10.85323
_cell_angle_alpha  94.65661
_cell_angle_beta   120.36412
_cell_angle_gamma  120.36412
_cell_volume       434.76295
_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 0.25000 0.75000 0.25000 1.00000
  Pu2 Pu 0.75000 0.25000 0.75000 1.00000
  Zr1 Zr 0.00008 0.33199 0.16809 1.00000
  Zr2 Zr 0.49992 0.83191 0.66801 1.00000
  Zr3 Zr 0.99992 0.66801 0.83191 1.00000
  Zr4 Zr 0.50008 0.16809 0.33199 1.00000
  Pa1 Pa 0.34070 0.33256 0.50351 1.00000
  Pa2 Pa 0.15930 0.49649 0.66744 1.00000
  Pa3 Pa 0.65930 0.66744 0.49649 1.00000
  Pa4 Pa 0.84070 0.50351 0.33256 1.00000
  Pa5 Pa 0.92317 0.08412 0.58410 1.00000
  Pa6 Pa 0.57683 0.41590 0.91588 1.00000
  Pa7 Pa 0.07683 0.91588 0.41590 1.00000
  Pa8 Pa 0.42317 0.58410 0.08412 1.00000
  Pa9 Pa 0.15938 0.16749 0.99654 1.00000
  Pa10 Pa 0.34062 0.00346 0.83251 1.00000
  Pa11 Pa 0.84062 0.83251 0.00346 1.00000
  Pa12 Pa 0.65938 0.99654 0.16749 1.00000
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