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Pu4HfO10

Alexandria ALEX

Alex-ID: agm006010155 · Space group: R-3m (#166)

Basic Information

Formula
Pu4HfO10
Alex-ID
agm006010155
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
188.81
ų
Cell a
3.7626
Å
Cell b
3.7626
Å
Cell c
15.5528
Å
α angle
83.05
°
β angle
83.05
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4HfO10
Pu
4.00 · 26.7%
Hf
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-3.6469
eV/atom
Corrected total energy
-171.5674
eV
Raw total energy
-164.5445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
12.0322
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

HfO2 PuO2

Computed at

2023-08-08 10:01:29.565911

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: agm006010155).

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 agm006010155
data_agm006010155
_cell_length_a     3.76258
_cell_length_b     3.76258
_cell_length_c     15.55283
_cell_angle_alpha  83.05240
_cell_angle_beta   83.05240
_cell_angle_gamma  60.00000
_cell_volume       188.81401
_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 0.39778 0.39778 0.80665 1.00000
  Pu2 Pu 0.79917 0.79917 0.60249 1.00000
  Pu3 Pu 0.20083 0.20083 0.39751 1.00000
  Pu4 Pu 0.60222 0.60222 0.19335 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  O1 O 0.95345 0.95345 0.13966 1.00000
  O2 O 0.14970 0.14970 0.55091 1.00000
  O3 O 0.55132 0.55132 0.34604 1.00000
  O4 O 0.34728 0.34728 0.95817 1.00000
  O5 O 0.74807 0.74807 0.75579 1.00000
  O6 O 0.65272 0.65272 0.04183 1.00000
  O7 O 0.85030 0.85030 0.44909 1.00000
  O8 O 0.25193 0.25193 0.24421 1.00000
  O9 O 0.04655 0.04655 0.86034 1.00000
  O10 O 0.44868 0.44868 0.65396 1.00000
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