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Pu4UO10

Alexandria ALEX

Alex-ID: agm005995128 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Pu4UO10
Alex-ID
agm005995128
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
196.33
ų
Cell a
5.3948
Å
Cell b
6.6082
Å
Cell c
6.6082
Å
α angle
80.41
°
β angle
65.91
°
γ angle
65.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4UO10
Pu
4.00 · 26.7%
U
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.6838
eV/atom
Corrected total energy
-173.4551
eV
Raw total energy
-166.4322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
16.5807
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Pu4UO10

Computed at

2023-08-08 11:40:50.011544

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: agm005995128).

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 agm005995128
data_agm005995128
_cell_length_a     5.39482
_cell_length_b     6.60823
_cell_length_c     6.60823
_cell_angle_alpha  80.40873
_cell_angle_beta   65.90886
_cell_angle_gamma  65.90886
_cell_volume       196.33208
_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 0.40095 0.79819 0.39992 1.00000
  Pu2 Pu 0.80086 0.60008 0.79819 1.00000
  Pu3 Pu 0.19914 0.39992 0.20181 1.00000
  Pu4 Pu 0.59905 0.20181 0.60008 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.65657 0.29328 0.90504 1.00000
  O3 O 0.05015 0.09496 0.29328 1.00000
  O4 O 0.43839 0.90504 0.70672 1.00000
  O5 O 0.85489 0.70672 0.09496 1.00000
  O6 O 0.34343 0.70672 0.09496 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.14511 0.29328 0.90504 1.00000
  O9 O 0.56161 0.09496 0.29328 1.00000
  O10 O 0.94985 0.90504 0.70672 1.00000
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