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Ba2Li2Ca

Alexandria ALEX

Alex-ID: agm002928596 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2Li2Ca
Alex-ID
agm002928596
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
212.91
ų
Cell a
4.1068
Å
Cell b
4.1068
Å
Cell c
12.9535
Å
α angle
80.88
°
β angle
80.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li2Ca
Ca
1.00 · 20.0%
Ba
2.00 · 40.0%
Li
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1024
eV/atom
Formation energy
0.0952
eV/atom
Corrected total energy
-9.1994
eV
Raw total energy
-9.1994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
5.4226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_168_spg139

Decomposition

Li2Ca Ba

Computed at

2017-06-17 08:07:57

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: agm002928596).

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 agm002928596
data_agm002928596
_cell_length_a     4.10678
_cell_length_b     4.10678
_cell_length_c     12.95345
_cell_angle_alpha  80.87895
_cell_angle_beta   80.87895
_cell_angle_gamma  90.00000
_cell_volume       212.90811
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.37476 0.37476 0.25048 1.00000
  Ba2 Ba 0.62524 0.62524 0.74952 1.00000
  Li1 Li 0.75000 0.25000 0.50000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
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