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BaLi4Ca3

Alexandria ALEX

Alex-ID: agm005993863 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
BaLi4Ca3
Alex-ID
agm005993863
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
544.57
ų
Cell a
5.8011
Å
Cell b
8.0910
Å
Cell c
11.6022
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi4Ca3
Ca
6.00 · 37.5%
Ba
2.00 · 12.5%
Li
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
0.0405
eV/atom
Corrected total energy
-30.5197
eV
Raw total energy
-30.5197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
17.5711
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_767_spg123

Decomposition

Li2Ca Ba Ca

Computed at

2023-09-28 21:45:38.633354

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: agm005993863).

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 agm005993863
data_agm005993863
_cell_length_a     5.80105
_cell_length_b     8.09103
_cell_length_c     11.60221
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       544.56746
_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
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ca3 Ca 0.50157 0.00000 0.75000 1.00000
  Ca4 Ca 0.49843 0.00000 0.25000 1.00000
  Ca5 Ca 0.50098 0.50000 0.75000 1.00000
  Ca6 Ca 0.49902 0.50000 0.25000 1.00000
  Ba1 Ba 0.00000 0.50000 0.00000 1.00000
  Ba2 Ba 0.00000 0.50000 0.50000 1.00000
  Li1 Li 0.50000 0.77045 0.00000 1.00000
  Li2 Li 0.50000 0.77045 0.50000 1.00000
  Li3 Li 0.50000 0.22955 0.00000 1.00000
  Li4 Li 0.50000 0.22955 0.50000 1.00000
  Li5 Li 0.00191 0.76996 0.75000 1.00000
  Li6 Li 0.99809 0.76996 0.25000 1.00000
  Li7 Li 0.99809 0.23004 0.25000 1.00000
  Li8 Li 0.00191 0.23004 0.75000 1.00000
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