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Li2AlAg8

Alexandria ALEX

Alex-ID: agm003515744 · Space group: C2/m (#12)

Basic Information

Formula
Li2AlAg8
Alex-ID
agm003515744
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.85
ų
Cell a
4.3536
Å
Cell b
6.0865
Å
Cell c
7.5773
Å
α angle
101.85
°
β angle
106.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2AlAg8
Li
2.00 · 18.2%
Al
1.00 · 9.1%
Ag
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.0910
eV/atom
Corrected total energy
-31.3838
eV
Raw total energy
-31.3838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

LiAg3 LiAlAg2 Ag

Computed at

2022-04-25 17:25:57.967055

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: agm003515744).

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 agm003515744
data_agm003515744
_cell_length_a     4.35359
_cell_length_b     6.08648
_cell_length_c     7.57733
_cell_angle_alpha  101.84514
_cell_angle_beta   106.69500
_cell_angle_gamma  90.00000
_cell_volume       187.85270
_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 0.77604 0.35377 0.55208 1.00000
  Li2 Li 0.22396 0.64623 0.44792 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.40642 0.55308 0.81284 1.00000
  Ag2 Ag 0.67835 0.91521 0.35670 1.00000
  Ag3 Ag 0.85806 0.80769 0.71613 1.00000
  Ag4 Ag 0.95484 0.26770 0.90969 1.00000
  Ag5 Ag 0.14194 0.19231 0.28387 1.00000
  Ag6 Ag 0.32165 0.08479 0.64330 1.00000
  Ag7 Ag 0.59358 0.44692 0.18716 1.00000
  Ag8 Ag 0.04516 0.73230 0.09031 1.00000
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