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Ba3InPb2

Alexandria ALEX

Alex-ID: agm005678159 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ba3InPb2
Alex-ID
agm005678159
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,030.73
ų
Cell a
5.0797
Å
Cell b
14.3034
Å
Cell c
14.1863
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3InPb2
Ba
12.00 · 50.0%
In
4.00 · 16.7%
Pb
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-0.4944
eV/atom
Corrected total energy
-75.6838
eV
Raw total energy
-75.6838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
17.2637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_315_spg62

Decomposition

BaIn2 Ba2Pb BaPb

Computed at

2023-08-18 10:50:09.261403

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: agm005678159).

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 agm005678159
data_agm005678159
_cell_length_a     5.07970
_cell_length_b     14.30339
_cell_length_c     14.18631
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1030.73253
_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 0.25000 0.38364 0.06576 1.00000
  Ba2 Ba 0.75000 0.61636 0.93424 1.00000
  Ba3 Ba 0.75000 0.88364 0.43424 1.00000
  Ba4 Ba 0.25000 0.11636 0.56576 1.00000
  Ba5 Ba 0.25000 0.69464 0.19828 1.00000
  Ba6 Ba 0.75000 0.30536 0.80172 1.00000
  Ba7 Ba 0.75000 0.19464 0.30172 1.00000
  Ba8 Ba 0.25000 0.80536 0.69828 1.00000
  Ba9 Ba 0.25000 0.44486 0.37586 1.00000
  Ba10 Ba 0.75000 0.55514 0.62414 1.00000
  Ba11 Ba 0.75000 0.94486 0.12414 1.00000
  Ba12 Ba 0.25000 0.05514 0.87586 1.00000
  In1 In 0.25000 0.14632 0.13971 1.00000
  In2 In 0.75000 0.85368 0.86029 1.00000
  In3 In 0.75000 0.64632 0.36029 1.00000
  In4 In 0.25000 0.35368 0.63971 1.00000
  Pb1 Pb 0.25000 0.68484 0.47542 1.00000
  Pb2 Pb 0.75000 0.31516 0.52458 1.00000
  Pb3 Pb 0.75000 0.18484 0.02458 1.00000
  Pb4 Pb 0.25000 0.81516 0.97542 1.00000
  Pb5 Pb 0.25000 0.00798 0.30499 1.00000
  Pb6 Pb 0.75000 0.99202 0.69501 1.00000
  Pb7 Pb 0.75000 0.50798 0.19501 1.00000
  Pb8 Pb 0.25000 0.49202 0.80499 1.00000
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