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Pu2ThO8

Alexandria ALEX

Alex-ID: agm005995025 · Space group: C2/m (#12)

Basic Information

Formula
Pu2ThO8
Alex-ID
agm005995025
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.42
ų
Cell a
4.4594
Å
Cell b
7.4982
Å
Cell c
6.3122
Å
α angle
126.44
°
β angle
84.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2ThO8
Pu
2.00 · 18.2%
Th
1.00 · 9.1%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1441
eV/atom
Formation energy
-3.2495
eV/atom
Corrected total energy
-111.4969
eV
Raw total energy
-105.8786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
5.6237
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C8_1088_spg12

Decomposition

PuO3 ThO2

Computed at

2023-09-28 20:20:02

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: agm005995025).

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 agm005995025
data_agm005995025
_cell_length_a     4.45937
_cell_length_b     7.49818
_cell_length_c     6.31224
_cell_angle_alpha  126.44399
_cell_angle_beta   84.14776
_cell_angle_gamma  90.00232
_cell_volume       168.41844
_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 0.27413 0.36652 0.73307 1.00000
  Pu2 Pu 0.72587 0.63348 0.26691 1.00000
  Th1 Th 0.00000 0.00000 0.99999 1.00000
  O1 O 0.23049 0.57947 0.15890 1.00000
  O2 O 0.76951 0.42053 0.84108 1.00000
  O3 O 0.74706 0.87895 0.25315 1.00000
  O4 O 0.27817 0.16002 0.31994 1.00000
  O5 O 0.25298 0.62583 0.74699 1.00000
  O6 O 0.25294 0.12105 0.74683 1.00000
  O7 O 0.72183 0.83998 0.68004 1.00000
  O8 O 0.74702 0.37417 0.25299 1.00000
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