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Ba2LiIn4Pb3

Alexandria ALEX

Alex-ID: agm004536618 · Space group: P-4m2 (#115)

Basic Information

Formula
Ba2LiIn4Pb3
Alex-ID
agm004536618
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
330.55
ų
Cell a
4.9329
Å
Cell b
4.9329
Å
Cell c
13.5842
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LiIn4Pb3
Ba
2.00 · 20.0%
Li
1.00 · 10.0%
In
4.00 · 40.0%
Pb
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-0.2662
eV/atom
Corrected total energy
-30.6248
eV
Raw total energy
-30.6248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Li6InPb5 BaIn4 BaPb3 Ba2In2Pb3

Computed at

2022-06-21 08:14:44.894647

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: agm004536618).

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 agm004536618
data_agm004536618
_cell_length_a     4.93287
_cell_length_b     4.93287
_cell_length_c     13.58420
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.54727
_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
  Ba1 Ba 0.50000 0.00000 0.25007 1.00000
  Ba2 Ba 0.00000 0.50000 0.74993 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.50000 0.00000 0.62933 1.00000
  In4 In 0.00000 0.50000 0.37067 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Pb2 Pb 0.50000 0.00000 0.85624 1.00000
  Pb3 Pb 0.00000 0.50000 0.14376 1.00000
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