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BaLiCa4

Alexandria ALEX

Alex-ID: agm003755310 · Space group: C2/c (#15)

Basic Information

Formula
BaLiCa4
Alex-ID
agm003755310
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
509.11
ų
Cell a
6.9476
Å
Cell b
10.2925
Å
Cell c
9.1617
Å
α angle
115.12
°
β angle
100.14
°
γ angle
111.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiCa4
Ba
2.00 · 16.7%
Li
2.00 · 16.7%
Ca
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
0.0705
eV/atom
Corrected total energy
-22.8439
eV
Raw total energy
-22.8439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
12.7793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

Li2Ca Ba Ca

Computed at

2022-04-18 15:39:31.044225

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: agm003755310).

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 agm003755310
data_agm003755310
_cell_length_a     6.94761
_cell_length_b     10.29254
_cell_length_c     9.16170
_cell_angle_alpha  115.12301
_cell_angle_beta   100.13581
_cell_angle_gamma  111.20592
_cell_volume       509.10827
_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 0.34695 0.59695 0.19391 1.00000
  Ba2 Ba 0.65305 0.40305 0.80609 1.00000
  Li1 Li 0.24956 0.99956 0.99912 1.00000
  Li2 Li 0.75044 0.00044 0.00088 1.00000
  Ca1 Ca 0.02806 0.15396 0.75756 1.00000
  Ca2 Ca 0.76747 0.71957 0.64188 1.00000
  Ca3 Ca 0.22949 0.60360 0.75756 1.00000
  Ca4 Ca 0.37440 0.92231 0.64188 1.00000
  Ca5 Ca 0.62560 0.07769 0.35812 1.00000
  Ca6 Ca 0.77051 0.39640 0.24244 1.00000
  Ca7 Ca 0.23253 0.28043 0.35812 1.00000
  Ca8 Ca 0.97194 0.84604 0.24244 1.00000
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