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Ba2Li5Ag4

Alexandria ALEX

Alex-ID: agm005652928 · Space group: Fmmm (#69)

Basic Information

Formula
Ba2Li5Ag4
Alex-ID
agm005652928
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
271.65
ų
Cell a
6.1403
Å
Cell b
6.1403
Å
Cell c
8.7573
Å
α angle
100.69
°
β angle
100.69
°
γ angle
118.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li5Ag4
Ba
2.00 · 18.2%
Li
5.00 · 45.5%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-0.1644
eV/atom
Corrected total energy
-26.6284
eV
Raw total energy
-26.6284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Li8Ag5 Li3Ag BaAg

Computed at

2023-06-22 01:11:26.766871

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: agm005652928).

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 agm005652928
data_agm005652928
_cell_length_a     6.14026
_cell_length_b     6.14026
_cell_length_c     8.75729
_cell_angle_alpha  100.68666
_cell_angle_beta   100.68666
_cell_angle_gamma  118.10278
_cell_volume       271.65464
_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
  Ba1 Ba 0.85479 0.85479 0.70958 1.00000
  Ba2 Ba 0.14521 0.14521 0.29042 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.75000 0.25000 0.50000 1.00000
  Li5 Li 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.48408 0.78053 0.26461 1.00000
  Ag2 Ag 0.51592 0.21947 0.73539 1.00000
  Ag3 Ag 0.21947 0.51592 0.73539 1.00000
  Ag4 Ag 0.78053 0.48408 0.26461 1.00000
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