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La4P3Pb4

Alexandria ALEX

Alex-ID: agm005508485 · Space group: R3m (#160)

Basic Information

Formula
La4P3Pb4
Alex-ID
agm005508485
Elements
3
Sites
11
Space group
R3m (#160)
Crystal system
trigonal
Volume
336.59
ų
Cell a
7.6654
Å
Cell b
7.6654
Å
Cell c
7.6654
Å
α angle
110.23
°
β angle
110.23
°
γ angle
110.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4P3Pb4
La
4.00 · 36.4%
P
3.00 · 27.3%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3622
eV/atom
Formation energy
-0.6599
eV/atom
Corrected total energy
-58.0313
eV
Raw total energy
-58.0313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_132_spg160

Decomposition

LaPb3 LaP Pb

Computed at

2023-03-15 10:44:23.678042

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: agm005508485).

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 agm005508485
data_agm005508485
_cell_length_a     7.66539
_cell_length_b     7.66539
_cell_length_c     7.66539
_cell_angle_alpha  110.23264
_cell_angle_beta   110.23264
_cell_angle_gamma  110.23264
_cell_volume       336.59266
_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 0.03653 0.50350 0.50357 1.00000
  La2 La 0.50350 0.50357 0.03653 1.00000
  La3 La 0.50357 0.03653 0.50350 1.00000
  La4 La 0.09533 0.09533 0.09533 1.00000
  P1 P 0.28461 0.28466 0.56692 1.00000
  P2 P 0.28466 0.56692 0.28461 1.00000
  P3 P 0.56692 0.28461 0.28466 1.00000
  Pb1 Pb 0.55012 0.96841 0.96768 1.00000
  Pb2 Pb 0.96841 0.96768 0.55012 1.00000
  Pb3 Pb 0.96768 0.55012 0.96841 1.00000
  Pb4 Pb 0.63967 0.63967 0.63967 1.00000
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