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Ho2(PuSn)3

Alexandria ALEX

Alex-ID: agm009299576 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ho2(PuSn)3
Alex-ID
agm009299576
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
215.23
ų
Cell a
10.3071
Å
Cell b
10.3071
Å
Cell c
10.3071
Å
α angle
153.22
°
β angle
154.10
°
γ angle
37.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2(PuSn)3
Ho
2.00 · 25.0%
Pu
3.00 · 37.5%
Sn
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1541
eV/atom
Formation energy
-0.3241
eV/atom
Corrected total energy
-66.7539
eV
Raw total energy
-66.7539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
23.9057
Total magnetisation
18.4341
μB

Additional Information

Prototype ID

A2B3C3_118_spg71

Decomposition

Pu2Sn Ho5Sn4 Ho5Sn3

Computed at

2024-03-21 19:48:46.262836

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: agm009299576).

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 agm009299576
data_agm009299576
_cell_length_a     10.30712
_cell_length_b     10.30712
_cell_length_c     10.30712
_cell_angle_alpha  153.21811
_cell_angle_beta   154.09548
_cell_angle_gamma  37.60358
_cell_volume       215.22949
_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 0.74412 0.24412 0.50000 1.00000
  Ho2 Ho 0.25588 0.75588 0.50000 1.00000
  Pu1 Pu 0.61503 0.61503 0.00000 1.00000
  Pu2 Pu 0.38497 0.38497 0.00000 1.00000
  Pu3 Pu 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.13276 0.13276 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  Sn3 Sn 0.86724 0.86724 0.00000 1.00000
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