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AgBiPb2

Alexandria ALEX

Alex-ID: agm002787005 · Space group: I-42d (#122)

Basic Information

Formula
AgBiPb2
Alex-ID
agm002787005
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
315.11
ų
Cell a
6.8244
Å
Cell b
6.8244
Å
Cell c
8.3106
Å
α angle
65.76
°
β angle
65.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgBiPb2
Pb
4.00 · 50.0%
Bi
2.00 · 25.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2770
eV/atom
Formation energy
0.2770
eV/atom
Corrected total energy
-26.0818
eV
Raw total energy
-26.0818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1614
eV
DOS at Fermi level
2.3898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Ag Bi Pb

Computed at

2016-12-28 20:06:39

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: agm002787005).

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 agm002787005
data_agm002787005
_cell_length_a     6.82442
_cell_length_b     6.82442
_cell_length_c     8.31057
_cell_angle_alpha  65.75831
_cell_angle_beta   65.75831
_cell_angle_gamma  90.00000
_cell_volume       315.11293
_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
  Pb1 Pb 0.59269 0.12500 0.25000 1.00000
  Pb2 Pb 0.15731 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.40731 0.75000 1.00000
  Pb4 Pb 0.87500 0.84269 0.75000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
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