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Pu4H11

Alexandria ALEX

Alex-ID: agm006249790 · Space group: I4/mmm (#139)

Basic Information

Formula
Pu4H11
Alex-ID
agm006249790
Elements
2
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
142.55
ų
Cell a
6.4779
Å
Cell b
6.4779
Å
Cell c
5.1626
Å
α angle
66.52
°
β angle
66.52
°
γ angle
46.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4H11
Pu
4.00 · 26.7%
H
11.00 · 73.3%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.4697
eV/atom
Corrected total energy
-100.0103
eV
Raw total energy
-100.0103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
22.9622
Total magnetisation
-0.0332
μB

Additional Information

Prototype ID

A4B11_3_spg139

Decomposition

Pu2H5 PuH3

Computed at

2024-08-26 02:37:03.149455

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: agm006249790).

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 agm006249790
data_agm006249790
_cell_length_a     6.47795
_cell_length_b     6.47795
_cell_length_c     5.16256
_cell_angle_alpha  66.51683
_cell_angle_beta   66.51683
_cell_angle_gamma  46.92923
_cell_volume       142.54631
_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 0.50003 0.50003 0.99995 1.00000
  Pu2 Pu 0.73846 0.73846 0.26169 1.00000
  Pu3 Pu 0.00004 0.00004 0.50006 1.00000
  Pu4 Pu 0.26161 0.26161 0.73850 1.00000
  H1 H 0.88865 0.35480 0.64518 1.00000
  H2 H 0.11141 0.64526 0.88857 1.00000
  H3 H 0.35496 0.88849 0.11154 1.00000
  H4 H 0.64514 0.11159 0.35490 1.00000
  H5 H 0.64526 0.11141 0.88857 1.00000
  H6 H 0.88849 0.35496 0.11154 1.00000
  H7 H 0.11159 0.64514 0.35490 1.00000
  H8 H 0.35480 0.88865 0.64518 1.00000
  H9 H 0.24988 0.24988 0.25008 1.00000
  H10 H 0.50003 0.50003 0.50038 1.00000
  H11 H 0.75022 0.75022 0.74964 1.00000
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