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Ba2Pb7

Alexandria ALEX

Alex-ID: agm003289063 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Pb7
Alex-ID
agm003289063
Elements
2
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
656.60
ų
Cell a
6.7208
Å
Cell b
6.7208
Å
Cell c
17.2280
Å
α angle
78.75
°
β angle
78.75
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Pb7
Ba
4.00 · 22.2%
Pb
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.2952
eV/atom
Corrected total energy
-64.9217
eV
Raw total energy
-64.9217
eV

Electronic Structure

Indirect band gap
0.0386
eV
Direct band gap
0.2374
eV
DOS at Fermi level
5.5045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_12_spg166

Decomposition

BaPb3 Pb

Computed at

2022-01-16 10:11:44.776932

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: agm003289063).

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 agm003289063
data_agm003289063
_cell_length_a     6.72081
_cell_length_b     6.72081
_cell_length_c     17.22799
_cell_angle_alpha  78.75207
_cell_angle_beta   78.75207
_cell_angle_gamma  60.00000
_cell_volume       656.60363
_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 0.05411 0.05411 0.83766 1.00000
  Ba2 Ba 0.94589 0.94589 0.16234 1.00000
  Ba3 Ba 0.14873 0.14873 0.55382 1.00000
  Ba4 Ba 0.85127 0.85127 0.44618 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  Pb2 Pb 0.27770 0.27770 0.16690 1.00000
  Pb3 Pb 0.72230 0.72230 0.83310 1.00000
  Pb4 Pb 0.38924 0.38924 0.83230 1.00000
  Pb5 Pb 0.61076 0.61076 0.16770 1.00000
  Pb6 Pb 0.50000 0.00000 0.00000 1.00000
  Pb7 Pb 0.00000 0.50000 0.00000 1.00000
  Pb8 Pb 0.50000 0.50000 0.00000 1.00000
  Pb9 Pb 0.61250 0.61250 0.66627 1.00000
  Pb10 Pb 0.61250 0.10872 0.66627 1.00000
  Pb11 Pb 0.10872 0.61250 0.66627 1.00000
  Pb12 Pb 0.38750 0.38750 0.33373 1.00000
  Pb13 Pb 0.38750 0.89128 0.33373 1.00000
  Pb14 Pb 0.89128 0.38750 0.33373 1.00000
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