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Ba2Li

Alexandria ALEX

Alex-ID: agm016439723 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Li
Alex-ID
agm016439723
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.70
ų
Cell a
9.4333
Å
Cell b
9.4333
Å
Cell c
7.3332
Å
α angle
77.54
°
β angle
102.46
°
γ angle
151.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li
Ba
4.00 · 66.7%
Li
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
0.0419
eV/atom
Corrected total energy
-11.2675
eV
Raw total energy
-11.2675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
7.5326
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2_720_spg1

Decomposition

Li Ba

Computed at

2025-04-15 19:30:15

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: agm016439723).

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 agm016439723
data_agm016439723
_cell_length_a     9.43334
_cell_length_b     9.43334
_cell_length_c     7.33322
_cell_angle_alpha  77.54289
_cell_angle_beta   102.45711
_cell_angle_gamma  151.07476
_cell_volume       307.69511
_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 0.15129 0.84871 0.33452 1.00000
  Ba2 Ba 0.84871 0.15129 0.66548 1.00000
  Ba3 Ba 0.42821 0.57179 0.21172 1.00000
  Ba4 Ba 0.57179 0.42821 0.78828 1.00000
  Li1 Li 0.23444 0.76556 0.87893 1.00000
  Li2 Li 0.76556 0.23444 0.12107 1.00000
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