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PuThPa

Alexandria ALEX

Alex-ID: agm005676852 · Space group: P4/nmm (#129)

Basic Information

Formula
PuThPa
Alex-ID
agm005676852
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
160.87
ų
Cell a
4.8350
Å
Cell b
3.4224
Å
Cell c
14.5642
Å
α angle
103.62
°
β angle
90.00
°
γ angle
134.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuThPa
Pu
2.00 · 33.3%
Th
2.00 · 33.3%
Pa
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
0.0820
eV/atom
Corrected total energy
-62.0140
eV
Raw total energy
-62.0140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
14.4756
Total magnetisation
10.5519
μB

Additional Information

Prototype ID

ABC_260_spg129

Decomposition

Pu Th Pa

Computed at

2023-06-18 14:06:29.410212

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: agm005676852).

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 agm005676852
data_agm005676852
_cell_length_a     4.83501
_cell_length_b     3.42243
_cell_length_c     14.56422
_cell_angle_alpha  103.62120
_cell_angle_beta   89.99937
_cell_angle_gamma  134.94045
_cell_volume       160.87308
_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 0.24849 0.57030 0.83685 1.00000
  Pu2 Pu 0.29206 0.65736 0.38171 1.00000
  Th1 Th 0.61576 0.30481 0.20506 1.00000
  Th2 Th 0.92478 0.92285 0.01349 1.00000
  Pa1 Pa 0.94091 0.95509 0.52989 1.00000
  Pa2 Pa 0.59963 0.27257 0.68866 1.00000
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