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HoPu3Ga8

Alexandria ALEX

Alex-ID: agm003586403 · Space group: R3m (#160)

Basic Information

Formula
HoPu3Ga8
Alex-ID
agm003586403
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
263.24
ų
Cell a
5.5256
Å
Cell b
5.5256
Å
Cell c
10.4539
Å
α angle
74.68
°
β angle
74.68
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPu3Ga8
Ho
1.00 · 8.3%
Pu
3.00 · 25.0%
Ga
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2540
eV/atom
Formation energy
-0.1938
eV/atom
Corrected total energy
-74.1345
eV
Raw total energy
-74.1345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.0324
Total magnetisation
-6.3246
μB

Additional Information

Prototype ID

AB3C8_194_spg160

Decomposition

HoGa2 PuGa2

Computed at

2022-04-03 13:40:56.913099

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: agm003586403).

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 agm003586403
data_agm003586403
_cell_length_a     5.52564
_cell_length_b     5.52564
_cell_length_c     10.45388
_cell_angle_alpha  74.67543
_cell_angle_beta   74.67543
_cell_angle_gamma  60.00000
_cell_volume       263.23658
_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 0.80623 0.80623 0.58131 1.00000
  Pu1 Pu 0.51567 0.51567 0.45299 1.00000
  Pu2 Pu 0.99727 0.99727 0.00819 1.00000
  Pu3 Pu 0.60463 0.60463 0.18611 1.00000
  Ga1 Ga 0.74415 0.25684 0.74218 1.00000
  Ga2 Ga 0.57304 0.06517 0.29662 1.00000
  Ga3 Ga 0.25684 0.25684 0.74218 1.00000
  Ga4 Ga 0.06517 0.06517 0.29662 1.00000
  Ga5 Ga 0.16050 0.16050 0.51851 1.00000
  Ga6 Ga 0.70450 0.70450 0.88650 1.00000
  Ga7 Ga 0.25684 0.74415 0.74218 1.00000
  Ga8 Ga 0.06517 0.57304 0.29662 1.00000
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