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Ba2Sr2Pb3

Alexandria ALEX

Alex-ID: agm009147398 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Sr2Pb3
Alex-ID
agm009147398
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
294.78
ų
Cell a
10.1816
Å
Cell b
10.1816
Å
Cell c
10.1816
Å
α angle
34.04
°
β angle
34.04
°
γ angle
34.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sr2Pb3
Ba
2.00 · 28.6%
Sr
2.00 · 28.6%
Pb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-0.4374
eV/atom
Corrected total energy
-21.4115
eV
Raw total energy
-21.4115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
5.9639
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_244_spg12

Decomposition

Sr2Pb BaPb

Computed at

2024-03-08 03:01:45.116661

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: agm009147398).

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 agm009147398
data_agm009147398
_cell_length_a     10.18164
_cell_length_b     10.18164
_cell_length_c     10.18164
_cell_angle_alpha  34.03719
_cell_angle_beta   34.03719
_cell_angle_gamma  34.03719
_cell_volume       294.78076
_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 0.62008 0.62008 0.62008 1.00000
  Ba2 Ba 0.37992 0.37992 0.37992 1.00000
  Sr1 Sr 0.87522 0.87522 0.87522 1.00000
  Sr2 Sr 0.12478 0.12478 0.12478 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.75572 0.75572 0.75572 1.00000
  Pb3 Pb 0.24428 0.24428 0.24428 1.00000
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