Navigation

HEAS Data Platform · Materials Science Database

Ba(Li3Ag)3

Alexandria ALEX

Alex-ID: agm006018570 · Space group: C2/m (#12)

Basic Information

Formula
Ba(Li3Ag)3
Alex-ID
agm006018570
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.70
ų
Cell a
5.7044
Å
Cell b
7.5402
Å
Cell c
7.4692
Å
α angle
81.14
°
β angle
67.55
°
γ angle
66.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Li3Ag)3
Ba
1.00 · 7.7%
Li
9.00 · 69.2%
Ag
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.1152
eV/atom
Corrected total energy
-29.1988
eV
Raw total energy
-29.1988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
4.4316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

Li3Ag Ba

Computed at

2023-08-09 19:24:50.174984

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: agm006018570).

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 agm006018570
data_agm006018570
_cell_length_a     5.70445
_cell_length_b     7.54016
_cell_length_c     7.46920
_cell_angle_alpha  81.13965
_cell_angle_beta   67.55076
_cell_angle_gamma  66.21198
_cell_volume       271.69720
_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 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.73644 0.76537 0.75852 1.00000
  Li2 Li 0.26356 0.23463 0.24148 1.00000
  Li3 Li 0.50504 0.23463 0.75852 1.00000
  Li4 Li 0.49496 0.76537 0.24148 1.00000
  Li5 Li 0.62352 0.35153 0.36328 1.00000
  Li6 Li 0.37648 0.64847 0.63672 1.00000
  Li7 Li 0.01320 0.64847 0.36328 1.00000
  Li8 Li 0.98680 0.35153 0.63672 1.00000
  Li9 Li 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Ag3 Ag 0.50000 0.00000 0.50000 1.00000
Get direct link