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BaSr5Pb6

Alexandria ALEX

Alex-ID: agm006116529 · Space group: Immm (#71)

Basic Information

Formula
BaSr5Pb6
Alex-ID
agm006116529
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
432.83
ų
Cell a
5.9902
Å
Cell b
8.0582
Å
Cell c
10.2766
Å
α angle
113.08
°
β angle
106.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr5Pb6
Pb
6.00 · 50.0%
Sr
5.00 · 41.7%
Ba
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.5019
eV/atom
Corrected total energy
-38.6427
eV
Raw total energy
-38.6427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
6.8514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

SrPb BaPb

Computed at

2023-09-08 18:35:04.583415

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: agm006116529).

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 agm006116529
data_agm006116529
_cell_length_a     5.99023
_cell_length_b     8.05821
_cell_length_c     10.27659
_cell_angle_alpha  113.08270
_cell_angle_beta   106.94429
_cell_angle_gamma  90.00137
_cell_volume       432.83461
_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 0.82913 0.57170 0.65813 1.00000
  Pb2 Pb 0.82900 0.08643 0.65813 1.00000
  Pb3 Pb 0.50004 0.73418 1.00000 1.00000
  Pb4 Pb 0.49996 0.26582 0.00000 1.00000
  Pb5 Pb 0.17100 0.91357 0.34187 1.00000
  Pb6 Pb 0.17087 0.42830 0.34187 1.00000
  Sr1 Sr 0.66275 0.16275 0.32549 1.00000
  Sr2 Sr 0.33213 0.33213 0.66426 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Sr4 Sr 0.66787 0.66787 0.33574 1.00000
  Sr5 Sr 0.33725 0.83725 0.67451 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
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