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Ba2Ag2Pb3

Alexandria ALEX

Alex-ID: agm009353549 · Space group: Cmcm (#63)

Basic Information

Formula
Ba2Ag2Pb3
Alex-ID
agm009353549
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
460.39
ų
Cell a
11.4196
Å
Cell b
11.4196
Å
Cell c
7.9905
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ag2Pb3
Ba
4.00 · 28.6%
Ag
4.00 · 28.6%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-0.3338
eV/atom
Corrected total energy
-46.0198
eV
Raw total energy
-46.0198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
9.3742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_44_spg63

Decomposition

Ba3Pb5 BaAgPb Ag

Computed at

2024-03-09 22:07:18.979224

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: agm009353549).

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 agm009353549
data_agm009353549
_cell_length_a     11.41957
_cell_length_b     11.41957
_cell_length_c     7.99052
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.77968
_cell_volume       460.38737
_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 0.16325 0.83675 0.25000 1.00000
  Ba2 Ba 0.83675 0.16325 0.75000 1.00000
  Ba3 Ba 0.94372 0.05628 0.25000 1.00000
  Ba4 Ba 0.05628 0.94372 0.75000 1.00000
  Ag1 Ag 0.68982 0.31018 0.93256 1.00000
  Ag2 Ag 0.31018 0.68982 0.06744 1.00000
  Ag3 Ag 0.31018 0.68982 0.43256 1.00000
  Ag4 Ag 0.68982 0.31018 0.56744 1.00000
  Pb1 Pb 0.22534 0.77466 0.75000 1.00000
  Pb2 Pb 0.77466 0.22534 0.25000 1.00000
  Pb3 Pb 0.56455 0.43545 0.43754 1.00000
  Pb4 Pb 0.43545 0.56455 0.56246 1.00000
  Pb5 Pb 0.43545 0.56455 0.93754 1.00000
  Pb6 Pb 0.56455 0.43545 0.06246 1.00000
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