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Ba5Li5Ag2

Alexandria ALEX

Alex-ID: agm005651740 · Space group: C2/m (#12)

Basic Information

Formula
Ba5Li5Ag2
Alex-ID
agm005651740
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
460.61
ų
Cell a
4.8214
Å
Cell b
9.5300
Å
Cell c
10.6395
Å
α angle
87.54
°
β angle
76.90
°
γ angle
75.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Li5Ag2
Ba
5.00 · 41.7%
Li
5.00 · 41.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.0575
eV/atom
Corrected total energy
-25.5749
eV
Raw total energy
-25.5749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4615
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

Li3Ag Ba3Ag2 Ba

Computed at

2023-06-19 02:35:16.768823

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: agm005651740).

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 agm005651740
data_agm005651740
_cell_length_a     4.82141
_cell_length_b     9.52996
_cell_length_c     10.63946
_cell_angle_alpha  87.54358
_cell_angle_beta   76.90410
_cell_angle_gamma  75.34721
_cell_volume       460.60565
_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 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.38160 0.31492 0.92188 1.00000
  Ba3 Ba 0.29624 0.08136 0.32616 1.00000
  Ba4 Ba 0.70376 0.91864 0.67384 1.00000
  Ba5 Ba 0.61840 0.68508 0.07812 1.00000
  Li1 Li 0.95564 0.75528 0.33345 1.00000
  Li2 Li 0.24952 0.68485 0.81612 1.00000
  Li3 Li 0.75048 0.31515 0.18388 1.00000
  Li4 Li 0.04436 0.24472 0.66655 1.00000
  Li5 Li 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.85031 0.53976 0.75962 1.00000
  Ag2 Ag 0.14969 0.46024 0.24038 1.00000
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