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PuThPa14

Alexandria ALEX

Alex-ID: agm005806835 · Space group: P4/mmm (#123)

Basic Information

Formula
PuThPa14
Alex-ID
agm005806835
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
405.63
ų
Cell a
6.6550
Å
Cell b
6.6550
Å
Cell c
9.1587
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuThPa14
Pu
1.00 · 6.3%
Th
1.00 · 6.3%
Pa
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
0.0314
eV/atom
Corrected total energy
-154.2331
eV
Raw total energy
-154.2331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
27.5697
Total magnetisation
3.8071
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Pu Th Pa

Computed at

2023-07-19 07:03:51.024269

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: agm005806835).

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 agm005806835
data_agm005806835
_cell_length_a     6.65496
_cell_length_b     6.65496
_cell_length_c     9.15875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.98304
_cell_volume       405.62652
_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 0.37517 0.62483 0.00000 1.00000
  Th1 Th 0.87492 0.12508 0.00000 1.00000
  Pa1 Pa 0.37493 0.62507 0.50000 1.00000
  Pa2 Pa 0.87503 0.12497 0.50000 1.00000
  Pa3 Pa 0.87508 0.62506 0.00000 1.00000
  Pa4 Pa 0.87497 0.62501 0.50000 1.00000
  Pa5 Pa 0.37494 0.12492 0.00000 1.00000
  Pa6 Pa 0.37499 0.12503 0.50000 1.00000
  Pa7 Pa 0.62317 0.87318 0.74899 1.00000
  Pa8 Pa 0.62317 0.87318 0.25101 1.00000
  Pa9 Pa 0.12682 0.37683 0.74899 1.00000
  Pa10 Pa 0.12682 0.37683 0.25101 1.00000
  Pa11 Pa 0.12693 0.87308 0.74905 1.00000
  Pa12 Pa 0.12692 0.87308 0.25095 1.00000
  Pa13 Pa 0.62308 0.37692 0.74896 1.00000
  Pa14 Pa 0.62308 0.37692 0.25104 1.00000
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