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BaAl3Pb

Alexandria ALEX

Alex-ID: agm002398538 · Space group: Pm-3m (#221)

Basic Information

Formula
BaAl3Pb
Alex-ID
agm002398538
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
171.31
ų
Cell a
5.5539
Å
Cell b
5.5539
Å
Cell c
5.5539
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAl3Pb
Pb
1.00 · 20.0%
Ba
1.00 · 20.0%
Al
3.00 · 60.0%

Energy & Stability

Energy above hull
0.7443
eV/atom
Formation energy
0.4875
eV/atom
Corrected total energy
-14.4304
eV
Raw total energy
-14.4304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

BaAl4 BaPb3 Al

Computed at

2015-11-28 16:33:11

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: agm002398538).

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 agm002398538
data_agm002398538
_cell_length_a     5.55390
_cell_length_b     5.55390
_cell_length_c     5.55390
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.31418
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
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