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BaIn2Pb

Alexandria ALEX

Alex-ID: agm005695825 · Space group: Pnma (#62)

Basic Information

Formula
BaIn2Pb
Alex-ID
agm005695825
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
552.97
ų
Cell a
5.1302
Å
Cell b
8.2831
Å
Cell c
13.0130
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaIn2Pb
Ba
4.00 · 25.0%
In
8.00 · 50.0%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-0.3327
eV/atom
Corrected total energy
-50.0051
eV
Raw total energy
-50.0051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0348
eV
DOS at Fermi level
6.4649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_187_spg62

Decomposition

Ba2In2Pb3 BaIn4

Computed at

2023-07-12 04:09:32.882626

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: agm005695825).

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 agm005695825
data_agm005695825
_cell_length_a     5.13020
_cell_length_b     8.28306
_cell_length_c     13.01301
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       552.97151
_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 0.75000 0.34097 0.35763 1.00000
  Ba2 Ba 0.25000 0.65903 0.64237 1.00000
  Ba3 Ba 0.75000 0.84097 0.14237 1.00000
  Ba4 Ba 0.25000 0.15903 0.85763 1.00000
  In1 In 0.25000 0.01654 0.34018 1.00000
  In2 In 0.75000 0.98346 0.65982 1.00000
  In3 In 0.25000 0.51654 0.15982 1.00000
  In4 In 0.75000 0.48346 0.84018 1.00000
  In5 In 0.25000 0.14631 0.13173 1.00000
  In6 In 0.75000 0.85369 0.86827 1.00000
  In7 In 0.25000 0.64631 0.36827 1.00000
  In8 In 0.75000 0.35369 0.63173 1.00000
  Pb1 Pb 0.75000 0.34313 0.06343 1.00000
  Pb2 Pb 0.25000 0.65687 0.93657 1.00000
  Pb3 Pb 0.75000 0.84313 0.43657 1.00000
  Pb4 Pb 0.25000 0.15687 0.56343 1.00000
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