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HoPu2Pd3

Alexandria ALEX

Alex-ID: agm034655095 · Space group: Cmmm (#65)

Basic Information

Formula
HoPu2Pd3
Alex-ID
agm034655095
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
129.94
ų
Cell a
8.0035
Å
Cell b
8.0035
Å
Cell c
3.4421
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPu2Pd3
Ho
1.00 · 16.7%
Pu
2.00 · 33.3%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.5584
eV/atom
Corrected total energy
-52.1713
eV
Raw total energy
-52.1713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
21.2159
Total magnetisation
11.3715
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

PuPd Ho3Pd5 Pu

Computed at

2025-04-13 17:07:42

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: agm034655095).

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 agm034655095
data_agm034655095
_cell_length_a     8.00347
_cell_length_b     8.00347
_cell_length_c     3.44212
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.89186
_cell_volume       129.93556
_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 0.50000 0.50000 1.00000
  Pu1 Pu 0.17199 0.82801 0.50000 1.00000
  Pu2 Pu 0.82801 0.17199 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.65498 0.34502 0.00000 1.00000
  Pd3 Pd 0.34502 0.65498 0.00000 1.00000
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