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Y8Ho5Pu

Alexandria ALEX

Alex-ID: agm006100809 · Space group: I-4 (#82)

Basic Information

Formula
Y8Ho5Pu
Alex-ID
agm006100809
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
454.59
ų
Cell a
8.4096
Å
Cell b
8.4096
Å
Cell c
8.4096
Å
α angle
106.78
°
β angle
115.01
°
γ angle
106.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Ho5Pu
Y
8.00 · 57.1%
Ho
5.00 · 35.7%
Pu
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2952
eV/atom
Formation energy
0.2911
eV/atom
Corrected total energy
-84.8534
eV
Raw total energy
-84.8533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.6574
Total magnetisation
5.6590
μB

Additional Information

Prototype ID

AB5C8_70_spg82

Decomposition

Y5Ho YHo8 Pu

Computed at

2023-08-11 09:22:00.417479

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: agm006100809).

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 agm006100809
data_agm006100809
_cell_length_a     8.40957
_cell_length_b     8.40957
_cell_length_c     8.40957
_cell_angle_alpha  106.77722
_cell_angle_beta   115.00502
_cell_angle_gamma  106.77721
_cell_volume       454.59142
_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 0.05745 0.59931 0.96501 1.00000
  Y2 Y 0.03499 0.09244 0.63429 1.00000
  Y3 Y 0.77431 0.31110 0.40986 1.00000
  Y4 Y 0.59014 0.36445 0.90124 1.00000
  Y5 Y 0.53679 0.63555 0.22569 1.00000
  Y6 Y 0.54185 0.90756 0.94255 1.00000
  Y7 Y 0.36571 0.40069 0.45815 1.00000
  Y8 Y 0.09876 0.68890 0.46321 1.00000
  Ho1 Ho 0.94346 0.22895 0.02772 1.00000
  Ho2 Ho 0.97228 0.91573 0.20123 1.00000
  Ho3 Ho 0.79877 0.77105 0.71450 1.00000
  Ho4 Ho 0.50000 0.00000 0.50000 1.00000
  Ho5 Ho 0.28550 0.08427 0.05654 1.00000
  Pu1 Pu 0.25000 0.50000 0.75000 1.00000
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