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PuH14

Alexandria ALEX

Alex-ID: agm098909565 · Space group: P-1 (#2)

Basic Information

Formula
PuH14
Alex-ID
agm098909565
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
142.30
ų
Cell a
3.6234
Å
Cell b
7.1050
Å
Cell c
6.5562
Å
α angle
62.58
°
β angle
77.12
°
γ angle
72.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuH14
Pu
1.00 · 6.7%
H
14.00 · 93.3%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.0886
eV/atom
Corrected total energy
-61.0167
eV
Raw total energy
-61.0167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
5.6565
Total magnetisation
5.4179
μB

Additional Information

Prototype ID

AB14_21_spg12

Decomposition

PuH3 H2

Computed at

2025-05-27 23:52:47

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: agm098909565).

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 agm098909565
data_agm098909565
_cell_length_a     3.62337
_cell_length_b     7.10498
_cell_length_c     6.55623
_cell_angle_alpha  62.58078
_cell_angle_beta   77.11629
_cell_angle_gamma  72.69018
_cell_volume       142.29914
_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 0.00002 1.00000 1.00000 1.00000
  H1 H 0.82357 0.87855 0.41133 1.00000
  H2 H 0.17641 0.12146 0.58867 1.00000
  H3 H 0.98459 0.38512 0.75662 1.00000
  H4 H 0.01540 0.61488 0.24339 1.00000
  H5 H 0.59866 0.80921 0.03266 1.00000
  H6 H 0.40134 0.19079 0.96734 1.00000
  H7 H 0.34523 0.73506 0.84612 1.00000
  H8 H 0.65476 0.26494 0.15389 1.00000
  H9 H 0.62724 0.88670 0.36936 1.00000
  H10 H 0.37278 0.11331 0.63065 1.00000
  H11 H 0.77923 0.38313 0.74068 1.00000
  H12 H 0.22078 0.61688 0.25932 1.00000
  H13 H 0.13766 0.74700 0.82019 1.00000
  H14 H 0.86235 0.25300 0.17982 1.00000
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