Navigation

HEAS Data Platform · Materials Science Database

HoPu4O10

Alexandria ALEX

Alex-ID: agm022632543 · Space group: R-3m (#166)

Basic Information

Formula
HoPu4O10
Alex-ID
agm022632543
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
192.97
ų
Cell a
15.4646
Å
Cell b
15.4646
Å
Cell c
15.4646
Å
α angle
14.17
°
β angle
14.17
°
γ angle
14.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPu4O10
Ho
1.00 · 6.7%
Pu
4.00 · 26.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-3.6257
eV/atom
Corrected total energy
-165.8741
eV
Raw total energy
-158.8512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0509
eV
DOS at Fermi level
13.0651
Total magnetisation
15.0000
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

HoPu4O10

Computed at

2024-12-17 00:29:03.628499

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: agm022632543).

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 agm022632543
data_agm022632543
_cell_length_a     15.46458
_cell_length_b     15.46458
_cell_length_c     15.46458
_cell_angle_alpha  14.17202
_cell_angle_beta   14.17202
_cell_angle_gamma  14.17202
_cell_volume       192.97328
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.60081 0.60081 0.60081 1.00000
  Pu2 Pu 0.20042 0.20042 0.20042 1.00000
  Pu3 Pu 0.79958 0.79958 0.79958 1.00000
  Pu4 Pu 0.39919 0.39919 0.39919 1.00000
  O1 O 0.05199 0.05199 0.05199 1.00000
  O2 O 0.85022 0.85022 0.85022 1.00000
  O3 O 0.44944 0.44944 0.44944 1.00000
  O4 O 0.64790 0.64790 0.64790 1.00000
  O5 O 0.25049 0.25049 0.25049 1.00000
  O6 O 0.35210 0.35210 0.35210 1.00000
  O7 O 0.14978 0.14978 0.14978 1.00000
  O8 O 0.74951 0.74951 0.74951 1.00000
  O9 O 0.94801 0.94801 0.94801 1.00000
  O10 O 0.55056 0.55056 0.55056 1.00000
Get direct link