Navigation

HEAS Data Platform · Materials Science Database

LaPaPb6

Alexandria ALEX

Alex-ID: agm005776973 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaPaPb6
Alex-ID
agm005776973
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
233.28
ų
Cell a
4.8837
Å
Cell b
4.8837
Å
Cell c
9.7813
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPaPb6
La
1.00 · 12.5%
Pa
1.00 · 12.5%
Pb
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.2199
eV/atom
Corrected total energy
-38.4355
eV
Raw total energy
-38.4355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
8.2230
Total magnetisation
-0.0050
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

Pa7Pb LaPb3 Pb

Computed at

2023-07-24 22:16:00.605269

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: agm005776973).

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 agm005776973
data_agm005776973
_cell_length_a     4.88366
_cell_length_b     4.88366
_cell_length_c     9.78127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.28494
_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
  Pa1 Pa 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 0.25702 1.00000
  Pb4 Pb 0.50000 0.00000 0.74298 1.00000
  Pb5 Pb 0.00000 0.50000 0.25702 1.00000
  Pb6 Pb 0.00000 0.50000 0.74298 1.00000
Get direct link