Navigation

HEAS Data Platform · Materials Science Database

Ho4PuSe5

Alexandria ALEX

Alex-ID: agm062500517 · Space group: I4/m (#87)

Basic Information

Formula
Ho4PuSe5
Alex-ID
agm062500517
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
238.48
ų
Cell a
7.0541
Å
Cell b
7.0541
Å
Cell c
7.0541
Å
α angle
99.55
°
β angle
99.55
°
γ angle
131.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4PuSe5
Ho
4.00 · 40.0%
Pu
1.00 · 10.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.7000
eV/atom
Corrected total energy
-67.0995
eV
Raw total energy
-67.0995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.9847
Total magnetisation
5.7970
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

Ho4PuSe5

Computed at

2025-01-07 00:19:19

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: agm062500517).

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 agm062500517
data_agm062500517
_cell_length_a     7.05405
_cell_length_b     7.05405
_cell_length_c     7.05405
_cell_angle_alpha  99.54690
_cell_angle_beta   99.54690
_cell_angle_gamma  131.93524
_cell_volume       238.47987
_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 0.79726 0.40044 0.19770 1.00000
  Ho2 Ho 0.59956 0.79726 0.39682 1.00000
  Ho3 Ho 0.40044 0.20274 0.60318 1.00000
  Ho4 Ho 0.20274 0.59956 0.80230 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.30375 0.90027 0.20402 1.00000
  Se2 Se 0.09973 0.30375 0.40348 1.00000
  Se3 Se 0.90027 0.69625 0.59652 1.00000
  Se4 Se 0.69625 0.09973 0.79598 1.00000
  Se5 Se 0.50000 0.50000 0.00000 1.00000
Get direct link