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HoPu5Sn6

Alexandria ALEX

Alex-ID: agm006089346 · Space group: Immm (#71)

Basic Information

Formula
HoPu5Sn6
Alex-ID
agm006089346
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
313.50
ų
Cell a
4.8146
Å
Cell b
8.8519
Å
Cell c
8.8518
Å
α angle
109.56
°
β angle
105.78
°
γ angle
105.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPu5Sn6
Pu
5.00 · 41.7%
Ho
1.00 · 8.3%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-0.3897
eV/atom
Corrected total energy
-104.9320
eV
Raw total energy
-104.9320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
43.3348
Total magnetisation
-18.0982
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

PuSn HoSn

Computed at

2023-09-19 08:08:24.334054

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: agm006089346).

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 agm006089346
data_agm006089346
_cell_length_a     4.81463
_cell_length_b     8.85187
_cell_length_c     8.85177
_cell_angle_alpha  109.55627
_cell_angle_beta   105.77886
_cell_angle_gamma  105.77683
_cell_volume       313.50028
_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
  Pu1 Pu 0.50000 0.17031 0.82969 1.00000
  Pu2 Pu 0.00001 0.32877 0.67124 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Pu4 Pu 0.99999 0.67123 0.32876 1.00000
  Pu5 Pu 0.50000 0.82969 0.17031 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.24926 0.08427 0.41427 1.00000
  Sn2 Sn 0.75075 0.58573 0.91573 1.00000
  Sn3 Sn 0.74951 0.24953 0.24953 1.00000
  Sn4 Sn 0.25049 0.75047 0.75047 1.00000
  Sn5 Sn 0.24925 0.41427 0.08427 1.00000
  Sn6 Sn 0.75074 0.91573 0.58573 1.00000
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