Navigation

HEAS Data Platform · Materials Science Database

HoPu3Zn8

Alexandria ALEX

Alex-ID: agm006018765 · Space group: P3m1 (#156)

Basic Information

Formula
HoPu3Zn8
Alex-ID
agm006018765
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
227.92
ų
Cell a
5.5271
Å
Cell b
5.5270
Å
Cell c
8.6151
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPu3Zn8
Ho
1.00 · 8.3%
Pu
3.00 · 25.0%
Zn
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-0.1760
eV/atom
Corrected total energy
-59.9119
eV
Raw total energy
-59.9119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.4383
Total magnetisation
5.8768
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

HoZn2 PuZn2

Computed at

2023-09-13 03:27:22

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: agm006018765).

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 agm006018765
data_agm006018765
_cell_length_a     5.52712
_cell_length_b     5.52698
_cell_length_c     8.61507
_cell_angle_alpha  89.99963
_cell_angle_beta   89.99931
_cell_angle_gamma  119.99974
_cell_volume       227.91753
_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 1.00000 1.00000 0.56519 1.00000
  Pu1 Pu 0.66667 0.33333 0.42887 1.00000
  Pu2 Pu 0.66667 0.33334 0.05876 1.00000
  Pu3 Pu 0.99999 0.99999 0.95025 1.00000
  Zn1 Zn 0.33333 0.66667 0.49978 1.00000
  Zn2 Zn 0.33333 0.66666 0.99885 1.00000
  Zn3 Zn 0.50127 0.00255 0.74830 1.00000
  Zn4 Zn 0.50127 0.49872 0.74830 1.00000
  Zn5 Zn 0.99745 0.49872 0.74830 1.00000
  Zn6 Zn 0.16685 0.33369 0.25115 1.00000
  Zn7 Zn 0.16685 0.83316 0.25115 1.00000
  Zn8 Zn 0.66631 0.83316 0.25115 1.00000
Get direct link