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Ba5Al2Pb5

Alexandria ALEX

Alex-ID: agm005667496 · Space group: C2/m (#12)

Basic Information

Formula
Ba5Al2Pb5
Alex-ID
agm005667496
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
464.56
ų
Cell a
4.5022
Å
Cell b
9.5825
Å
Cell c
11.3868
Å
α angle
80.62
°
β angle
78.60
°
γ angle
76.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Al2Pb5
Ba
5.00 · 41.7%
Al
2.00 · 16.7%
Pb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
-0.4147
eV/atom
Corrected total energy
-40.6227
eV
Raw total energy
-40.6227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
4.7649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

Ba3Pb5 BaAl4 BaPb

Computed at

2023-06-18 20:55:19.934178

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: agm005667496).

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 agm005667496
data_agm005667496
_cell_length_a     4.50219
_cell_length_b     9.58246
_cell_length_c     11.38678
_cell_angle_alpha  80.61670
_cell_angle_beta   78.59788
_cell_angle_gamma  76.41315
_cell_volume       464.55982
_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 0.00000 0.50000 0.50000 1.00000
  Ba2 Ba 0.69027 0.70524 0.91421 1.00000
  Ba3 Ba 0.38339 0.92166 0.31157 1.00000
  Ba4 Ba 0.61661 0.07834 0.68843 1.00000
  Ba5 Ba 0.30973 0.29476 0.08579 1.00000
  Al1 Al 0.38025 0.48570 0.75381 1.00000
  Al2 Al 0.61975 0.51430 0.24619 1.00000
  Pb1 Pb 0.69808 0.23418 0.36966 1.00000
  Pb2 Pb 0.92562 0.32408 0.82468 1.00000
  Pb3 Pb 0.07438 0.67592 0.17532 1.00000
  Pb4 Pb 0.30192 0.76582 0.63034 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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