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Ba2Li12Ag5

Alexandria ALEX

Alex-ID: agm005678522 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Li12Ag5
Alex-ID
agm005678522
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
422.66
ų
Cell a
7.5413
Å
Cell b
7.5413
Å
Cell c
7.5413
Å
α angle
84.17
°
β angle
84.17
°
γ angle
84.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li12Ag5
Ba
2.00 · 10.5%
Li
12.00 · 63.2%
Ag
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.1152
eV/atom
Corrected total energy
-43.2562
eV
Raw total energy
-43.2562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_0_spg166

Decomposition

Li3Ag Ba3Ag2 Ba

Computed at

2023-06-25 21:42:55.615925

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: agm005678522).

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 agm005678522
data_agm005678522
_cell_length_a     7.54133
_cell_length_b     7.54133
_cell_length_c     7.54133
_cell_angle_alpha  84.17123
_cell_angle_beta   84.17123
_cell_angle_gamma  84.17123
_cell_volume       422.65645
_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 0.66133 0.66133 0.66133 1.00000
  Ba2 Ba 0.33867 0.33867 0.33867 1.00000
  Li1 Li 0.26418 0.73582 1.00000 1.00000
  Li2 Li 0.73582 0.00000 0.26418 1.00000
  Li3 Li 0.00000 0.26418 0.73582 1.00000
  Li4 Li 0.73582 0.26418 0.00000 1.00000
  Li5 Li 0.26418 1.00000 0.73582 1.00000
  Li6 Li 1.00000 0.73582 0.26418 1.00000
  Li7 Li 0.33287 0.33287 0.87694 1.00000
  Li8 Li 0.33287 0.87694 0.33287 1.00000
  Li9 Li 0.87694 0.33287 0.33287 1.00000
  Li10 Li 0.66713 0.12306 0.66713 1.00000
  Li11 Li 0.66713 0.66713 0.12306 1.00000
  Li12 Li 0.12306 0.66713 0.66713 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.00000 0.00000 1.00000
  Ag4 Ag 0.90116 0.90116 0.90116 1.00000
  Ag5 Ag 0.09884 0.09884 0.09884 1.00000
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