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Ho4PuP5

Alexandria ALEX

Alex-ID: agm006106937 · Space group: I4/m (#87)

Basic Information

Formula
Ho4PuP5
Alex-ID
agm006106937
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
223.71
ų
Cell a
5.6312
Å
Cell b
6.9033
Å
Cell c
6.9033
Å
α angle
80.42
°
β angle
65.93
°
γ angle
65.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4PuP5
Ho
4.00 · 40.0%
Pu
1.00 · 10.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-1.5118
eV/atom
Corrected total energy
-74.8136
eV
Raw total energy
-74.8136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
12.9608
Total magnetisation
4.8487
μB

Additional Information

Prototype ID

AB4C5_593_spg87

Decomposition

HoPu2P3 HoP

Computed at

2023-10-17 20:42:05

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: agm006106937).

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 agm006106937
data_agm006106937
_cell_length_a     5.63122
_cell_length_b     6.90328
_cell_length_c     6.90328
_cell_angle_alpha  80.42407
_cell_angle_beta   65.92916
_cell_angle_gamma  65.92916
_cell_volume       223.71492
_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 0.40112 0.40101 0.79872 1.00000
  Ho2 Ho 0.80214 0.79872 0.59899 1.00000
  Ho3 Ho 0.19984 0.20128 0.40101 1.00000
  Ho4 Ho 0.60086 0.59899 0.20128 1.00000
  Pu1 Pu 0.00116 0.00000 0.00000 1.00000
  P1 P 0.90241 0.39645 0.80072 1.00000
  P2 P 0.29886 0.80072 0.60355 1.00000
  P3 P 0.70313 0.19928 0.39645 1.00000
  P4 P 0.09958 0.60355 0.19928 1.00000
  P5 P 0.50121 0.00000 0.00000 1.00000
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