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Ho4PuO10

Alexandria ALEX

Alex-ID: agm005995298 · Space group: I4/m (#87)

Basic Information

Formula
Ho4PuO10
Alex-ID
agm005995298
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
187.52
ų
Cell a
5.3436
Å
Cell b
6.4986
Å
Cell c
6.4986
Å
α angle
80.27
°
β angle
65.72
°
γ angle
65.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4PuO10
Ho
4.00 · 26.7%
Pu
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-3.5083
eV/atom
Corrected total energy
-134.8524
eV
Raw total energy
-127.8295
eV

Electronic Structure

Indirect band gap
0.0298
eV
Direct band gap
0.0298
eV
DOS at Fermi level
2.1031
Total magnetisation
-0.0971
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Ho6PuO12 HoPuO5 HoO2

Computed at

2023-08-08 10:07:14.573200

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: agm005995298).

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 agm005995298
data_agm005995298
_cell_length_a     5.34364
_cell_length_b     6.49858
_cell_length_c     6.49857
_cell_angle_alpha  80.26823
_cell_angle_beta   65.72355
_cell_angle_gamma  65.72356
_cell_volume       187.52367
_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
  Ho1 Ho 0.40396 0.79003 0.40204 1.00000
  Ho2 Ho 0.80601 0.59796 0.79003 1.00000
  Ho3 Ho 0.19399 0.40204 0.20997 1.00000
  Ho4 Ho 0.59604 0.20997 0.59796 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.66765 0.28430 0.91249 1.00000
  O3 O 0.04805 0.08751 0.28430 1.00000
  O4 O 0.41986 0.91249 0.71570 1.00000
  O5 O 0.86444 0.71570 0.08751 1.00000
  O6 O 0.33235 0.71570 0.08751 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.13556 0.28430 0.91249 1.00000
  O9 O 0.58014 0.08751 0.28430 1.00000
  O10 O 0.95195 0.91249 0.71570 1.00000
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