Navigation

HEAS Data Platform · Materials Science Database

Li7AgBi4

Alexandria ALEX

Alex-ID: agm003666735 · Space group: C2/m (#12)

Basic Information

Formula
Li7AgBi4
Alex-ID
agm003666735
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.17
ų
Cell a
5.0709
Å
Cell b
9.3056
Å
Cell c
6.4397
Å
α angle
80.43
°
β angle
66.81
°
γ angle
74.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7AgBi4
Li
7.00 · 58.3%
Ag
1.00 · 8.3%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1403
eV/atom
Formation energy
-0.2840
eV/atom
Corrected total energy
-35.1796
eV
Raw total energy
-35.1796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
3.2563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Li2Bi Ag LiBi

Computed at

2022-04-20 09:59:07.176977

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: agm003666735).

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 agm003666735
data_agm003666735
_cell_length_a     5.07092
_cell_length_b     9.30564
_cell_length_c     6.43974
_cell_angle_alpha  80.42955
_cell_angle_beta   66.81377
_cell_angle_gamma  74.18900
_cell_volume       268.16835
_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 0.79670 0.92478 0.48182 1.00000
  Li2 Li 0.20330 0.07522 0.51818 1.00000
  Li3 Li 0.08160 0.67349 0.16331 1.00000
  Li4 Li 0.91840 0.32651 0.83669 1.00000
  Li5 Li 0.36008 0.52856 0.75127 1.00000
  Li6 Li 0.50000 0.00000 0.00000 1.00000
  Li7 Li 0.63992 0.47144 0.24873 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.57862 0.23005 0.61271 1.00000
  Bi2 Bi 0.42138 0.76995 0.38729 1.00000
  Bi3 Bi 0.72847 0.69456 0.84850 1.00000
  Bi4 Bi 0.27153 0.30544 0.15150 1.00000
Get direct link