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Ho2PuPaAs4

Alexandria ALEX

Alex-ID: agm092004564 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ho2PuPaAs4
Alex-ID
agm092004564
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
196.18
ų
Cell a
7.1059
Å
Cell b
7.1059
Å
Cell c
4.1215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2PuPaAs4
Ho
2.00 · 25.0%
Pu
1.00 · 12.5%
Pa
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-1.2974
eV/atom
Corrected total energy
-61.9652
eV
Raw total energy
-61.9652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.4099
Total magnetisation
6.0283
μB

Additional Information

Prototype ID

ABC2D4_222_spg10

Decomposition

Ho5PaAs6 HoPu3(PaAs3)2

Computed at

2025-06-30 14:31:14

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: agm092004564).

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 agm092004564
data_agm092004564
_cell_length_a     7.10590
_cell_length_b     7.10590
_cell_length_c     4.12148
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.49035
_cell_volume       196.18433
_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 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  As1 As 0.24719 0.75281 0.00000 1.00000
  As2 As 0.75281 0.24719 0.00000 1.00000
  As3 As 0.75317 0.75317 0.50000 1.00000
  As4 As 0.24683 0.24683 0.50000 1.00000
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