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HoPuAs2

Alexandria ALEX

Alex-ID: agm013740558 · Space group: I4_1/amd (#141)

Basic Information

Formula
HoPuAs2
Alex-ID
agm013740558
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
197.00
ų
Cell a
7.1284
Å
Cell b
7.1284
Å
Cell c
7.1284
Å
α angle
131.84
°
β angle
131.84
°
γ angle
70.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPuAs2
Ho
2.00 · 25.0%
Pu
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-1.2693
eV/atom
Corrected total energy
-66.5731
eV
Raw total energy
-66.5731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
20.2090
Total magnetisation
-9.9287
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

HoPu5As6 HoAs

Computed at

2025-06-30 18:02:02

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: agm013740558).

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 agm013740558
data_agm013740558
_cell_length_a     7.12837
_cell_length_b     7.12837
_cell_length_c     7.12837
_cell_angle_alpha  131.83857
_cell_angle_beta   131.83857
_cell_angle_gamma  70.48411
_cell_volume       197.00338
_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 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.75000 0.25000 0.50000 1.00000
  Pu1 Pu 0.25000 0.75000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  As1 As 0.49863 0.99863 0.50000 1.00000
  As2 As 0.74863 0.74863 0.00000 1.00000
  As3 As 0.00137 0.50137 0.50000 1.00000
  As4 As 0.25137 0.25137 0.00000 1.00000
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