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La3Fe2Pb3

Alexandria ALEX

Alex-ID: agm002336652 · Space group: C2/m (#12)

Basic Information

Formula
La3Fe2Pb3
Alex-ID
agm002336652
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.01
ų
Cell a
4.8266
Å
Cell b
5.0330
Å
Cell c
8.8467
Å
α angle
94.65
°
β angle
105.84
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Fe2Pb3
Pb
3.00 · 37.5%
Fe
2.00 · 25.0%
La
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2113
eV/atom
Formation energy
-0.2463
eV/atom
Corrected total energy
-44.8029
eV
Raw total energy
-44.8029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.4909
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

A2B3C3_13_spg12

Decomposition

Fe LaPb

Computed at

2019-02-06 07:36:01

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: agm002336652).

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 agm002336652
data_agm002336652
_cell_length_a     4.82660
_cell_length_b     5.03301
_cell_length_c     8.84667
_cell_angle_alpha  94.64653
_cell_angle_beta   105.83900
_cell_angle_gamma  89.99404
_cell_volume       206.01295
_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
  Pb1 Pb 0.35795 0.96728 0.71587 1.00000
  Pb2 Pb 0.50000 0.50000 0.00000 1.00000
  Pb3 Pb 0.64205 0.03272 0.28413 1.00000
  Fe1 Fe 0.79290 0.88399 0.58582 1.00000
  Fe2 Fe 0.20710 0.11601 0.41418 1.00000
  La1 La 0.82596 0.44368 0.65153 1.00000
  La2 La 0.17404 0.55632 0.34847 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
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