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Ba3Li3Pb8

Alexandria ALEX

Alex-ID: agm003376735 · Space group: Immm (#71)

Basic Information

Formula
Ba3Li3Pb8
Alex-ID
agm003376735
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
449.69
ų
Cell a
5.0230
Å
Cell b
9.9022
Å
Cell c
9.9022
Å
α angle
74.40
°
β angle
75.31
°
γ angle
75.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Li3Pb8
Ba
3.00 · 21.4%
Li
3.00 · 21.4%
Pb
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.3517
eV/atom
Corrected total energy
-46.1004
eV
Raw total energy
-46.1004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3030
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

Ba3Li2Pb7 BaLi2Pb3 BaPb3

Computed at

2022-02-09 00:03:01.350362

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: agm003376735).

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 agm003376735
data_agm003376735
_cell_length_a     5.02296
_cell_length_b     9.90224
_cell_length_c     9.90224
_cell_angle_alpha  74.40071
_cell_angle_beta   75.30772
_cell_angle_gamma  75.30772
_cell_volume       449.69014
_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 0.50000 0.50000 1.00000
  Ba2 Ba 0.79542 0.20458 0.20458 1.00000
  Ba3 Ba 0.20458 0.79542 0.79542 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.80386 0.19614 1.00000
  Li3 Li 0.00000 0.19614 0.80386 1.00000
  Pb1 Pb 0.62271 0.07306 0.68152 1.00000
  Pb2 Pb 0.37729 0.92694 0.31848 1.00000
  Pb3 Pb 0.62271 0.68152 0.07306 1.00000
  Pb4 Pb 0.37729 0.31848 0.92694 1.00000
  Pb5 Pb 0.84941 0.79398 0.50721 1.00000
  Pb6 Pb 0.15059 0.20602 0.49279 1.00000
  Pb7 Pb 0.84941 0.50721 0.79398 1.00000
  Pb8 Pb 0.15059 0.49279 0.20602 1.00000
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