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HoPu3(NiRh)4

Alexandria ALEX

Alex-ID: agm020710883 · Space group: Cm (#8)

Basic Information

Formula
HoPu3(NiRh)4
Alex-ID
agm020710883
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
198.83
ų
Cell a
5.2028
Å
Cell b
5.2028
Å
Cell c
8.8861
Å
α angle
71.88
°
β angle
108.12
°
γ angle
117.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPu3(NiRh)4
Ho
1.00 · 8.3%
Pu
3.00 · 25.0%
Ni
4.00 · 33.3%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.4617
eV/atom
Corrected total energy
-105.6556
eV
Raw total energy
-105.6556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
32.5652
Total magnetisation
14.3160
μB

Additional Information

Prototype ID

AB3C4D4_20_spg8

Decomposition

Ho2NiRh3 PuNiRh Ho2Ni7 HoRh

Computed at

2024-12-08 19:15:09

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: agm020710883).

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 agm020710883
data_agm020710883
_cell_length_a     5.20280
_cell_length_b     5.20280
_cell_length_c     8.88609
_cell_angle_alpha  71.87959
_cell_angle_beta   108.12041
_cell_angle_gamma  117.44507
_cell_volume       198.83113
_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 0.50237 0.49763 0.50147 1.00000
  Pu1 Pu 0.12064 0.87936 0.36964 1.00000
  Pu2 Pu 0.62856 0.37144 0.88272 1.00000
  Pu3 Pu 0.99939 0.00061 0.99589 1.00000
  Ni1 Ni 0.81297 0.18703 0.43798 1.00000
  Ni2 Ni 0.31237 0.68763 0.93698 1.00000
  Ni3 Ni 0.56225 0.43775 0.18938 1.00000
  Ni4 Ni 0.06269 0.93731 0.68552 1.00000
  Rh1 Rh 0.56145 0.93646 0.18937 1.00000
  Rh2 Rh 0.06416 0.43903 0.68556 1.00000
  Rh3 Rh 0.06354 0.43855 0.18937 1.00000
  Rh4 Rh 0.56097 0.93584 0.68556 1.00000
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