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HoPu2As3

Alexandria ALEX

Alex-ID: agm017372034 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
HoPu2As3
Alex-ID
agm017372034
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
593.70
ų
Cell a
5.8283
Å
Cell b
8.2404
Å
Cell c
12.3617
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPu2As3
Ho
4.00 · 16.7%
Pu
8.00 · 33.3%
As
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-1.1843
eV/atom
Corrected total energy
-217.1868
eV
Raw total energy
-217.1868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
77.5218
Total magnetisation
39.7292
μB

Additional Information

Prototype ID

AB2C3_359_spg14

Decomposition

HoPu5As6 HoAs

Computed at

2025-04-15 04:40:47

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: agm017372034).

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 agm017372034
data_agm017372034
_cell_length_a     5.82830
_cell_length_b     8.24044
_cell_length_c     12.36166
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       593.70218
_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 0.75000 0.37561 0.08274 1.00000
  Ho2 Ho 0.75000 0.87561 0.41726 1.00000
  Ho3 Ho 0.25000 0.12439 0.58274 1.00000
  Ho4 Ho 0.25000 0.62439 0.91726 1.00000
  Pu1 Pu 0.75000 0.37520 0.75012 1.00000
  Pu2 Pu 0.75000 0.87520 0.74988 1.00000
  Pu3 Pu 0.75000 0.37436 0.41657 1.00000
  Pu4 Pu 0.75000 0.87436 0.08343 1.00000
  Pu5 Pu 0.25000 0.12564 0.91657 1.00000
  Pu6 Pu 0.25000 0.62564 0.58343 1.00000
  Pu7 Pu 0.25000 0.12480 0.25012 1.00000
  Pu8 Pu 0.25000 0.62480 0.24988 1.00000
  As1 As 0.75000 0.12581 0.58365 1.00000
  As2 As 0.75000 0.62581 0.91635 1.00000
  As3 As 0.75000 0.12469 0.91624 1.00000
  As4 As 0.75000 0.62469 0.58376 1.00000
  As5 As 0.75000 0.12461 0.25021 1.00000
  As6 As 0.75000 0.62461 0.24979 1.00000
  As7 As 0.25000 0.37539 0.75021 1.00000
  As8 As 0.25000 0.87539 0.74979 1.00000
  As9 As 0.25000 0.37531 0.41624 1.00000
  As10 As 0.25000 0.87531 0.08376 1.00000
  As11 As 0.25000 0.37419 0.08365 1.00000
  As12 As 0.25000 0.87419 0.41635 1.00000
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