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Y4PuO10

Alexandria ALEX

Alex-ID: agm005994392 · Space group: I4/m (#87)

Basic Information

Formula
Y4PuO10
Alex-ID
agm005994392
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
191.49
ų
Cell a
5.3816
Å
Cell b
6.5438
Å
Cell c
6.5438
Å
α angle
80.27
°
β angle
65.72
°
γ angle
65.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4PuO10
Y
4.00 · 26.7%
Pu
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-3.4602
eV/atom
Corrected total energy
-141.6698
eV
Raw total energy
-134.6469
eV

Electronic Structure

Indirect band gap
0.0239
eV
Direct band gap
0.0239
eV
DOS at Fermi level
2.2849
Total magnetisation
-0.1023
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Y6PuO12 YPuO5 YO2

Computed at

2023-08-08 11:36:26.075431

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: agm005994392).

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 agm005994392
data_agm005994392
_cell_length_a     5.38162
_cell_length_b     6.54384
_cell_length_c     6.54384
_cell_angle_alpha  80.26548
_cell_angle_beta   65.71993
_cell_angle_gamma  65.71993
_cell_volume       191.48573
_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
  Y1 Y 0.40385 0.79057 0.40173 1.00000
  Y2 Y 0.80558 0.59827 0.79057 1.00000
  Y3 Y 0.19442 0.40173 0.20943 1.00000
  Y4 Y 0.59615 0.20943 0.59827 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.66917 0.28287 0.91350 1.00000
  O3 O 0.04796 0.08650 0.28287 1.00000
  O4 O 0.41733 0.91350 0.71713 1.00000
  O5 O 0.86554 0.71713 0.08650 1.00000
  O6 O 0.33083 0.71713 0.08650 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.13446 0.28287 0.91350 1.00000
  O9 O 0.58267 0.08650 0.28287 1.00000
  O10 O 0.95204 0.91350 0.71713 1.00000
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