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La2Pu2Sn2H

Alexandria ALEX

Alex-ID: agm006420191 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Pu2Sn2H
Alex-ID
agm006420191
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
189.70
ų
Cell a
9.2673
Å
Cell b
9.2673
Å
Cell c
9.2673
Å
α angle
150.74
°
β angle
150.74
°
γ angle
41.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pu2Sn2H
La
2.00 · 28.6%
Pu
2.00 · 28.6%
Sn
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.5582
eV/atom
Corrected total energy
-53.6717
eV
Raw total energy
-53.6717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
11.0299
Total magnetisation
-12.8007
μB

Additional Information

Prototype ID

AB2C2D2_553_spg69

Decomposition

Pu7Sn2H La2SnH2 LaSn Pu

Computed at

2024-03-02 11:31:09.187941

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: agm006420191).

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 agm006420191
data_agm006420191
_cell_length_a     9.26729
_cell_length_b     9.26729
_cell_length_c     9.26729
_cell_angle_alpha  150.73956
_cell_angle_beta   150.73956
_cell_angle_gamma  41.85688
_cell_volume       189.70322
_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
  La1 La 0.17072 0.17072 0.00000 1.00000
  La2 La 0.82928 0.82928 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.36360 0.36360 0.00000 1.00000
  Sn2 Sn 0.63640 0.63640 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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