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Pu2H2O7

Alexandria ALEX

Alex-ID: agm006341237 · Space group: P1 (#1)

Basic Information

Formula
Pu2H2O7
Alex-ID
agm006341237
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
178.80
ų
Cell a
5.7631
Å
Cell b
5.7456
Å
Cell c
6.1846
Å
α angle
102.90
°
β angle
97.69
°
γ angle
112.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2H2O7
Pu
2.00 · 18.2%
H
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1455
eV/atom
Formation energy
-2.4341
eV/atom
Corrected total energy
-96.6258
eV
Raw total energy
-91.7097
eV

Electronic Structure

Indirect band gap
0.1799
eV
Direct band gap
0.1885
eV
DOS at Fermi level
5.0334
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

A2B2C7_962_spg8

Decomposition

PuO3 H2O

Computed at

2024-02-24 04:52:45

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: agm006341237).

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 agm006341237
data_agm006341237
_cell_length_a     5.76312
_cell_length_b     5.74565
_cell_length_c     6.18458
_cell_angle_alpha  102.89733
_cell_angle_beta   97.69128
_cell_angle_gamma  112.54872
_cell_volume       178.80216
_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 0.25720 0.65671 0.01315 1.00000
  Pu2 Pu 0.59030 0.26111 0.95165 1.00000
  H1 H 0.74456 0.99822 0.55861 1.00000
  H2 H 0.60940 0.14296 0.43800 1.00000
  O1 O 0.28436 0.24984 0.79850 1.00000
  O2 O 0.91547 0.31965 0.11381 1.00000
  O3 O 0.55285 0.64187 0.16782 1.00000
  O4 O 0.95355 0.65894 0.88056 1.00000
  O5 O 0.72503 0.16287 0.58512 1.00000
  O6 O 0.41089 0.06732 0.18689 1.00000
  O7 O 0.45641 0.84051 0.80589 1.00000
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