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La2InPb3

Alexandria ALEX

Alex-ID: agm042380025 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La2InPb3
Alex-ID
agm042380025
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
183.06
ų
Cell a
8.3237
Å
Cell b
8.3237
Å
Cell c
4.8760
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2InPb3
La
2.00 · 33.3%
In
1.00 · 16.7%
Pb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.5169
eV/atom
Corrected total energy
-26.8511
eV
Raw total energy
-26.8511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

La2InPb5 La3InPb4 LaIn3

Computed at

2025-04-15 05:56:55

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: agm042380025).

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 agm042380025
data_agm042380025
_cell_length_a     8.32368
_cell_length_b     8.32368
_cell_length_c     4.87602
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.18796
_cell_volume       183.06405
_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 0.35040 0.64960 0.50000 1.00000
  La2 La 0.64960 0.35040 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.17452 0.82548 0.00000 1.00000
  Pb2 Pb 0.82548 0.17452 0.00000 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
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