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Pu2Pa5H2

Alexandria ALEX

Alex-ID: agm007015284 · Space group: P-1 (#2)

Basic Information

Formula
Pu2Pa5H2
Alex-ID
agm007015284
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
167.59
ų
Cell a
6.3487
Å
Cell b
5.8529
Å
Cell c
5.5360
Å
α angle
67.60
°
β angle
84.02
°
γ angle
62.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Pa5H2
Pu
2.00 · 22.2%
Pa
5.00 · 55.6%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
-0.0353
eV/atom
Corrected total energy
-82.9543
eV
Raw total energy
-82.9542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_306_spg12

Decomposition

Pu2H5 Pu Pa

Computed at

2024-06-24 12:08:51.404479

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: agm007015284).

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 agm007015284
data_agm007015284
_cell_length_a     6.34874
_cell_length_b     5.85288
_cell_length_c     5.53598
_cell_angle_alpha  67.59836
_cell_angle_beta   84.01809
_cell_angle_gamma  62.22542
_cell_volume       167.59454
_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 0.42073 0.06696 0.79170 1.00000
  Pu2 Pu 0.57927 0.93304 0.20830 1.00000
  Pa1 Pa 0.81369 0.72115 0.66163 1.00000
  Pa2 Pa 0.18631 0.27885 0.33837 1.00000
  Pa3 Pa 0.37336 0.54595 0.74043 1.00000
  Pa4 Pa 0.62664 0.45405 0.25957 1.00000
  Pa5 Pa 0.00000 0.00000 0.00000 1.00000
  H1 H 0.87419 0.32716 0.59864 1.00000
  H2 H 0.12581 0.67284 0.40136 1.00000
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