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Ba3Pb

Alexandria ALEX

Alex-ID: agm005489152 · Space group: Pmmn (#59)

Basic Information

Formula
Ba3Pb
Alex-ID
agm005489152
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
371.91
ų
Cell a
5.9493
Å
Cell b
7.9021
Å
Cell c
7.9109
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Pb
Ba
6.00 · 75.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1251
eV/atom
Formation energy
-0.2811
eV/atom
Corrected total energy
-21.2020
eV
Raw total energy
-21.2020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
7.6510
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3_4_spg59

Decomposition

Ba2Pb Ba

Computed at

2023-03-18 08:49:22.813890

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: agm005489152).

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 agm005489152
data_agm005489152
_cell_length_a     5.94927
_cell_length_b     7.90207
_cell_length_c     7.91093
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       371.90518
_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 0.40596 0.00000 1.00000
  Ba2 Ba 0.00000 0.59404 0.50000 1.00000
  Ba3 Ba 0.00000 0.15436 0.25860 1.00000
  Ba4 Ba 0.00000 0.15436 0.74140 1.00000
  Ba5 Ba 0.50000 0.84564 0.75860 1.00000
  Ba6 Ba 0.50000 0.84564 0.24140 1.00000
  Pb1 Pb 0.00000 0.69467 0.00000 1.00000
  Pb2 Pb 0.50000 0.30533 0.50000 1.00000
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