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HoPuSb

Alexandria ALEX

Alex-ID: agm005665586 · Space group: P4/nmm (#129)

Basic Information

Formula
HoPuSb
Alex-ID
agm005665586
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
161.90
ų
Cell a
4.3093
Å
Cell b
4.3093
Å
Cell c
8.7184
Å
α angle
90.01
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPuSb
Ho
2.00 · 33.3%
Pu
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.6919
eV/atom
Corrected total energy
-50.2170
eV
Raw total energy
-50.2170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
11.6805
Total magnetisation
11.1879
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

Pu HoSb

Computed at

2023-06-19 12:25:12.530883

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: agm005665586).

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 agm005665586
data_agm005665586
_cell_length_a     4.30934
_cell_length_b     4.30934
_cell_length_c     8.71839
_cell_angle_alpha  90.01462
_cell_angle_beta   89.98539
_cell_angle_gamma  89.99991
_cell_volume       161.90381
_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 0.25029 0.74971 0.64490 1.00000
  Ho2 Ho 0.74971 0.25029 0.35510 1.00000
  Pu1 Pu 0.75025 0.75025 0.00000 1.00000
  Pu2 Pu 0.24975 0.24975 0.00000 1.00000
  Sb1 Sb 0.75026 0.24974 0.71165 1.00000
  Sb2 Sb 0.24974 0.75026 0.28835 1.00000
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