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PuPaH3

Alexandria ALEX

Alex-ID: agm005753773 · Space group: P2_1/c (#14)

Basic Information

Formula
PuPaH3
Alex-ID
agm005753773
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
241.24
ų
Cell a
5.6848
Å
Cell b
6.4835
Å
Cell c
7.6797
Å
α angle
121.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPaH3
Pu
4.00 · 20.0%
Pa
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1258
eV/atom
Formation energy
-0.2763
eV/atom
Corrected total energy
-139.7262
eV
Raw total energy
-139.7262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
24.6190
Total magnetisation
21.2117
μB

Additional Information

Prototype ID

ABC3_7884_spg14

Decomposition

PuPaH6 Pu2H5 Pa

Computed at

2023-07-04 03:48:01.008194

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: agm005753773).

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 agm005753773
data_agm005753773
_cell_length_a     5.68476
_cell_length_b     6.48348
_cell_length_c     7.67967
_cell_angle_alpha  121.53844
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.24030
_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 0.24636 0.80785 0.45196 1.00000
  Pu2 Pu 0.75364 0.19215 0.54804 1.00000
  Pu3 Pu 0.74636 0.19215 0.04804 1.00000
  Pu4 Pu 0.25364 0.80785 0.95196 1.00000
  Pa1 Pa 0.75632 0.64847 0.12047 1.00000
  Pa2 Pa 0.24368 0.35153 0.87953 1.00000
  Pa3 Pa 0.25632 0.35153 0.37953 1.00000
  Pa4 Pa 0.74368 0.64847 0.62047 1.00000
  H1 H 0.05115 0.98138 0.28489 1.00000
  H2 H 0.94885 0.01862 0.71511 1.00000
  H3 H 0.55115 0.01862 0.21511 1.00000
  H4 H 0.44885 0.98138 0.78489 1.00000
  H5 H 0.63792 0.82599 0.44889 1.00000
  H6 H 0.36208 0.17401 0.55111 1.00000
  H7 H 0.13792 0.17401 0.05111 1.00000
  H8 H 0.86208 0.82599 0.94889 1.00000
  H9 H 0.93216 0.52815 0.32185 1.00000
  H10 H 0.06784 0.47185 0.67815 1.00000
  H11 H 0.43216 0.47185 0.17815 1.00000
  H12 H 0.56784 0.52815 0.82185 1.00000
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