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LaPuPb6

Alexandria ALEX

Alex-ID: agm005776941 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaPuPb6
Alex-ID
agm005776941
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
236.70
ų
Cell a
4.9190
Å
Cell b
4.9190
Å
Cell c
9.7825
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPuPb6
La
1.00 · 12.5%
Pu
1.00 · 12.5%
Pb
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3091
eV/atom
Corrected total energy
-43.9823
eV
Raw total energy
-43.9823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8325
Total magnetisation
5.7682
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

LaPuPb6

Computed at

2023-07-24 22:34:34.725151

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: agm005776941).

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 agm005776941
data_agm005776941
_cell_length_a     4.91897
_cell_length_b     4.91897
_cell_length_c     9.78247
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.69874
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.50000 1.00000
  Pb3 Pb 0.50000 0.00000 0.25605 1.00000
  Pb4 Pb 0.50000 0.00000 0.74395 1.00000
  Pb5 Pb 0.00000 0.50000 0.25605 1.00000
  Pb6 Pb 0.00000 0.50000 0.74395 1.00000
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