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HEAS Data Platform · Materials Science Database

Ba3Ag3Pb8

Alexandria ALEX

Alex-ID: agm005687326 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Ag3Pb8
Alex-ID
agm005687326
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
443.32
ų
Cell a
5.2965
Å
Cell b
9.8846
Å
Cell c
9.6787
Å
α angle
67.75
°
β angle
74.12
°
γ angle
74.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ag3Pb8
Ba
3.00 · 21.4%
Ag
3.00 · 21.4%
Pb
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
-0.2857
eV/atom
Corrected total energy
-47.9887
eV
Raw total energy
-47.9887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Ba3Pb5 BaPb3 Ag

Computed at

2023-06-29 09:31:03.496689

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: agm005687326).

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 agm005687326
data_agm005687326
_cell_length_a     5.29645
_cell_length_b     9.88461
_cell_length_c     9.67868
_cell_angle_alpha  67.74587
_cell_angle_beta   74.12055
_cell_angle_gamma  74.45981
_cell_volume       443.32348
_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 0.29396 0.69815 0.71393 1.00000
  Ba2 Ba 0.70604 0.30185 0.28607 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.66119 0.68631 0.99131 1.00000
  Ag3 Ag 0.33881 0.31369 0.00869 1.00000
  Pb1 Pb 0.15073 0.13549 0.56304 1.00000
  Pb2 Pb 0.84927 0.86451 0.43696 1.00000
  Pb3 Pb 0.85739 0.42428 0.86094 1.00000
  Pb4 Pb 0.14261 0.57572 0.13906 1.00000
  Pb5 Pb 0.50258 0.67385 0.32099 1.00000
  Pb6 Pb 0.49742 0.32615 0.67901 1.00000
  Pb7 Pb 0.35530 0.02724 0.26217 1.00000
  Pb8 Pb 0.64470 0.97276 0.73783 1.00000
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