Navigation

HEAS Data Platform · Materials Science Database

Li3Ag(Bi2Pb)2

Alexandria ALEX

Alex-ID: agm004530360 · Space group: P-4m2 (#115)

Basic Information

Formula
Li3Ag(Bi2Pb)2
Alex-ID
agm004530360
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
271.29
ų
Cell a
4.6084
Å
Cell b
4.6084
Å
Cell c
12.7740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ag(Bi2Pb)2
Li
3.00 · 30.0%
Ag
1.00 · 10.0%
Bi
4.00 · 40.0%
Pb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
-0.1367
eV/atom
Corrected total energy
-32.9006
eV
Raw total energy
-32.9006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
3.4389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

LiBi Pb Bi Ag

Computed at

2022-06-21 07:28:39.348793

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: agm004530360).

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 agm004530360
data_agm004530360
_cell_length_a     4.60844
_cell_length_b     4.60844
_cell_length_c     12.77399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.29011
_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
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.85778 1.00000
  Li3 Li 0.00000 0.50000 0.14222 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Bi3 Bi 0.50000 0.00000 0.64525 1.00000
  Bi4 Bi 0.00000 0.50000 0.35475 1.00000
  Pb1 Pb 0.50000 0.00000 0.26896 1.00000
  Pb2 Pb 0.00000 0.50000 0.73104 1.00000
Get direct link