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Ba3(AgPb2)2

Alexandria ALEX

Alex-ID: agm005608455 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(AgPb2)2
Alex-ID
agm005608455
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.48
ų
Cell a
5.1071
Å
Cell b
6.9230
Å
Cell c
10.6740
Å
α angle
65.47
°
β angle
76.16
°
γ angle
68.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(AgPb2)2
Ba
3.00 · 33.3%
Ag
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.3976
eV/atom
Corrected total energy
-29.8823
eV
Raw total energy
-29.8823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
5.8340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_277_spg12

Decomposition

Ba3Pb5 BaAgPb Ag

Computed at

2023-06-26 15:52:29.006805

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: agm005608455).

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 agm005608455
data_agm005608455
_cell_length_a     5.10712
_cell_length_b     6.92298
_cell_length_c     10.67401
_cell_angle_alpha  65.47493
_cell_angle_beta   76.15883
_cell_angle_gamma  68.35513
_cell_volume       317.47690
_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 0.32791 0.69165 0.65253 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.67209 0.30835 0.34747 1.00000
  Ag1 Ag 0.39836 0.93015 0.27314 1.00000
  Ag2 Ag 0.60164 0.06985 0.72686 1.00000
  Pb1 Pb 0.25106 0.40568 0.09220 1.00000
  Pb2 Pb 0.74894 0.59432 0.90780 1.00000
  Pb3 Pb 0.03929 0.29103 0.63039 1.00000
  Pb4 Pb 0.96071 0.70897 0.36961 1.00000
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