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Ho3Pu4ZrAs8

Alexandria ALEX

Alex-ID: agm059228477 · Space group: R-3m (#166)

Basic Information

Formula
Ho3Pu4ZrAs8
Alex-ID
agm059228477
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
385.72
ų
Cell a
8.1511
Å
Cell b
8.1511
Å
Cell c
8.1511
Å
α angle
60.32
°
β angle
60.32
°
γ angle
60.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Pu4ZrAs8
Ho
3.00 · 18.8%
Pu
4.00 · 25.0%
Zr
1.00 · 6.3%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.2363
eV/atom
Corrected total energy
-136.5877
eV
Raw total energy
-136.5877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
40.4354
Total magnetisation
20.5372
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

HoPu5As6 PuZrAs2 HoAs

Computed at

2025-03-02 06:49:04

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: agm059228477).

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 agm059228477
data_agm059228477
_cell_length_a     8.15106
_cell_length_b     8.15106
_cell_length_c     8.15106
_cell_angle_alpha  60.32123
_cell_angle_beta   60.32123
_cell_angle_gamma  60.32123
_cell_volume       385.71991
_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 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  Pu4 Pu 0.50000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  As1 As 0.75628 0.24427 0.24427 1.00000
  As2 As 0.24427 0.75628 0.24427 1.00000
  As3 As 0.24987 0.24987 0.24987 1.00000
  As4 As 0.24427 0.24427 0.75628 1.00000
  As5 As 0.75573 0.75573 0.24372 1.00000
  As6 As 0.75013 0.75013 0.75013 1.00000
  As7 As 0.75573 0.24372 0.75573 1.00000
  As8 As 0.24372 0.75573 0.75573 1.00000
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