Navigation

HEAS Data Platform · Materials Science Database

Pu2HO6

Alexandria ALEX

Alex-ID: agm005693801 · Space group: P-1 (#2)

Basic Information

Formula
Pu2HO6
Alex-ID
agm005693801
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
257.97
ų
Cell a
10.3957
Å
Cell b
6.1400
Å
Cell c
6.2928
Å
α angle
81.47
°
β angle
54.47
°
γ angle
55.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2HO6
Pu
4.00 · 22.2%
H
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1198
eV/atom
Formation energy
-2.7429
eV/atom
Corrected total energy
-172.6779
eV
Raw total energy
-164.2504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0351
eV
DOS at Fermi level
13.1741
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C6_2621_spg2

Decomposition

Pu2O5 PuO3 H2O

Computed at

2023-07-07 17:01:08.371109

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: agm005693801).

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 agm005693801
data_agm005693801
_cell_length_a     10.39573
_cell_length_b     6.14003
_cell_length_c     6.29279
_cell_angle_alpha  81.47045
_cell_angle_beta   54.47348
_cell_angle_gamma  55.16230
_cell_volume       257.97190
_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 0.25040 0.75909 0.74275 1.00000
  Pu2 Pu 0.25054 0.24296 0.25952 1.00000
  Pu3 Pu 0.74960 0.24092 0.25725 1.00000
  Pu4 Pu 0.74946 0.75704 0.74049 1.00000
  H1 H 0.25488 0.29263 0.79947 1.00000
  H2 H 0.74512 0.70737 0.20054 1.00000
  O1 O 0.58140 0.48231 0.60112 1.00000
  O2 O 0.91724 0.39588 0.52417 1.00000
  O3 O 0.41859 0.51771 0.39891 1.00000
  O4 O 0.08275 0.60414 0.47584 1.00000
  O5 O 0.73018 0.92610 0.42944 1.00000
  O6 O 0.77408 0.57855 0.07375 1.00000
  O7 O 0.26982 0.07390 0.57056 1.00000
  O8 O 0.22593 0.42144 0.92624 1.00000
  O9 O 0.08404 0.98555 0.09427 1.00000
  O10 O 0.41930 0.88954 0.02898 1.00000
  O11 O 0.91597 0.01444 0.90571 1.00000
  O12 O 0.58071 0.11045 0.97101 1.00000
Get direct link