Navigation

HEAS Data Platform · Materials Science Database

Ho2Pu4Sn3H2

Alexandria ALEX

Alex-ID: agm006261237 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho2Pu4Sn3H2
Alex-ID
agm006261237
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
263.51
ų
Cell a
13.4977
Å
Cell b
13.4977
Å
Cell c
13.4977
Å
α angle
160.89
°
β angle
160.89
°
γ angle
27.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Pu4Sn3H2
Ho
2.00 · 18.2%
Pu
4.00 · 36.4%
Sn
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0903
eV/atom
Formation energy
-0.4130
eV/atom
Corrected total energy
-89.5152
eV
Raw total energy
-89.5152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.9879
Total magnetisation
24.1221
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Pu2Sn HoH2 Ho5Sn4 PuSn

Computed at

2024-02-21 00:38:03

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: agm006261237).

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 agm006261237
data_agm006261237
_cell_length_a     13.49774
_cell_length_b     13.49774
_cell_length_c     13.49774
_cell_angle_alpha  160.88818
_cell_angle_beta   160.88818
_cell_angle_gamma  27.15654
_cell_volume       263.51150
_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 0.29858 0.29858 0.00000 1.00000
  Ho2 Ho 0.70142 0.70142 0.00000 1.00000
  Pu1 Pu 0.41381 0.91381 0.50000 1.00000
  Pu2 Pu 0.91381 0.41381 0.50000 1.00000
  Pu3 Pu 0.08619 0.58619 0.50000 1.00000
  Pu4 Pu 0.58619 0.08619 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.17914 0.17914 0.00000 1.00000
  Sn3 Sn 0.82086 0.82086 0.00000 1.00000
  H1 H 0.38488 0.38488 0.00000 1.00000
  H2 H 0.61512 0.61512 0.00000 1.00000
Get direct link