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Ba3Li7Ca2

Alexandria ALEX

Alex-ID: agm024288996 · Space group: R-3m (#166)

Basic Information

Formula
Ba3Li7Ca2
Alex-ID
agm024288996
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
426.95
ų
Cell a
11.0245
Å
Cell b
11.0245
Å
Cell c
11.0245
Å
α angle
36.62
°
β angle
36.62
°
γ angle
36.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Li7Ca2
Ba
3.00 · 25.0%
Li
7.00 · 58.3%
Ca
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
0.0474
eV/atom
Corrected total energy
-22.6007
eV
Raw total energy
-22.6007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Li2Ca Ba Li

Computed at

2025-05-16 23:01:44

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: agm024288996).

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 agm024288996
data_agm024288996
_cell_length_a     11.02450
_cell_length_b     11.02450
_cell_length_c     11.02450
_cell_angle_alpha  36.62255
_cell_angle_beta   36.62255
_cell_angle_gamma  36.62255
_cell_volume       426.95200
_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
  Ba2 Ba 0.13953 0.13953 0.13953 1.00000
  Ba3 Ba 0.86047 0.86047 0.86047 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.09911 0.58173 0.58173 1.00000
  Li3 Li 0.58173 0.58173 0.09911 1.00000
  Li4 Li 0.58173 0.09911 0.58173 1.00000
  Li5 Li 0.90089 0.41827 0.41827 1.00000
  Li6 Li 0.41827 0.90089 0.41827 1.00000
  Li7 Li 0.41827 0.41827 0.90089 1.00000
  Ca1 Ca 0.33088 0.33088 0.33088 1.00000
  Ca2 Ca 0.66912 0.66912 0.66912 1.00000
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