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PuHO2

Alexandria ALEX

Alex-ID: agm002154019 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PuHO2
Alex-ID
agm002154019
Elements
3
Sites
8
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
112.34
ų
Cell a
3.7062
Å
Cell b
4.3360
Å
Cell c
7.2322
Å
α angle
90.00
°
β angle
104.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuHO2
H
2.00 · 25.0%
O
4.00 · 50.0%
Pu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
-2.6383
eV/atom
Corrected total energy
-76.0828
eV
Raw total energy
-73.2737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
14.4059
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2_69_spg36

Decomposition

Pu7O12 Pu8O15 H4O

Computed at

2018-05-29 12:59:37

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: agm002154019).

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 agm002154019
data_agm002154019
_cell_length_a     3.70621
_cell_length_b     4.33599
_cell_length_c     7.23219
_cell_angle_alpha  90.00000
_cell_angle_beta   104.84648
_cell_angle_gamma  90.00000
_cell_volume       112.34182
_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
  H1 H 0.98488 0.56546 0.96977 1.00000
  H2 H 0.01512 0.06546 0.03023 1.00000
  O1 O 0.72395 0.75154 0.44791 1.00000
  O2 O 0.27605 0.25154 0.55209 1.00000
  O3 O 0.93906 0.74366 0.87812 1.00000
  O4 O 0.06094 0.24366 0.12188 1.00000
  Pu1 Pu 0.33033 0.74994 0.66065 1.00000
  Pu2 Pu 0.66967 0.24994 0.33935 1.00000
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