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La2Ce2FePb2

Alexandria ALEX

Alex-ID: agm024280177 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Ce2FePb2
Alex-ID
agm024280177
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
217.38
ų
Cell a
9.3365
Å
Cell b
9.3365
Å
Cell c
9.3365
Å
α angle
148.84
°
β angle
148.82
°
γ angle
44.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ce2FePb2
La
2.00 · 28.6%
Ce
2.00 · 28.6%
Fe
1.00 · 14.3%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2444
eV/atom
Formation energy
-0.2272
eV/atom
Corrected total energy
-39.1921
eV
Raw total energy
-39.1921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
14.3229
Total magnetisation
1.3968
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

La2Ce2FePb2

Computed at

2024-08-25 23:18:53.655676

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: agm024280177).

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 agm024280177
data_agm024280177
_cell_length_a     9.33646
_cell_length_b     9.33646
_cell_length_c     9.33646
_cell_angle_alpha  148.83514
_cell_angle_beta   148.82187
_cell_angle_gamma  44.66380
_cell_volume       217.37966
_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 0.50000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.33092 0.33092 0.00000 1.00000
  Ce2 Ce 0.66908 0.66908 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.14515 0.14515 0.00000 1.00000
  Pb2 Pb 0.85485 0.85485 0.00000 1.00000
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