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LiAg2Bi

Alexandria ALEX

Alex-ID: agm002848232 · Space group: I-42d (#122)

Basic Information

Formula
LiAg2Bi
Alex-ID
agm002848232
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
176.06
ų
Cell a
4.1635
Å
Cell b
4.1635
Å
Cell c
10.5744
Å
α angle
78.65
°
β angle
78.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAg2Bi
Bi
2.00 · 25.0%
Ag
4.00 · 50.0%
Li
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2124
eV/atom
Formation energy
0.0224
eV/atom
Corrected total energy
-22.8150
eV
Raw total energy
-22.8150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Ag LiBi

Computed at

2016-01-12 04:14:22

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: agm002848232).

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 agm002848232
data_agm002848232
_cell_length_a     4.16350
_cell_length_b     4.16350
_cell_length_c     10.57438
_cell_angle_alpha  78.64618
_cell_angle_beta   78.64618
_cell_angle_gamma  90.00000
_cell_volume       176.05626
_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
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
  Ag1 Ag 0.61755 0.12500 0.25000 1.00000
  Ag2 Ag 0.13245 0.62500 0.25000 1.00000
  Ag3 Ag 0.37500 0.38245 0.75000 1.00000
  Ag4 Ag 0.87500 0.86755 0.75000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
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