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LaPuSn

Alexandria ALEX

Alex-ID: agm005687639 · Space group: P6_3/mmc (#194)

Basic Information

Formula
LaPuSn
Alex-ID
agm005687639
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
178.96
ų
Cell a
5.6210
Å
Cell b
5.6210
Å
Cell c
6.5401
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPuSn
La
2.00 · 33.3%
Pu
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0778
eV/atom
Formation energy
-0.4650
eV/atom
Corrected total energy
-49.3141
eV
Raw total energy
-49.3141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
15.8242
Total magnetisation
13.5058
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Pu LaSn

Computed at

2023-06-18 11:23:32.741108

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: agm005687639).

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 agm005687639
data_agm005687639
_cell_length_a     5.62098
_cell_length_b     5.62098
_cell_length_c     6.54007
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99717
_cell_volume       178.95739
_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 0.33321 0.16679 0.75000 1.00000
  La2 La 0.66679 0.83321 0.25000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.66658 0.83342 0.75000 1.00000
  Sn2 Sn 0.33342 0.16658 0.25000 1.00000
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