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BaLi2CdIn4

Alexandria ALEX

Alex-ID: agm004795604 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
BaLi2CdIn4
Alex-ID
agm004795604
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
216.58
ų
Cell a
4.8429
Å
Cell b
4.8429
Å
Cell c
11.0236
Å
α angle
77.31
°
β angle
77.31
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi2CdIn4
Ba
1.00 · 12.5%
Li
2.00 · 25.0%
Cd
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-0.2596
eV/atom
Corrected total energy
-19.8295
eV
Raw total energy
-19.8295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

LiIn Li2CdIn BaCdIn3 BaIn2

Computed at

2022-07-16 19:52:20.379649

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: agm004795604).

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 agm004795604
data_agm004795604
_cell_length_a     4.84287
_cell_length_b     4.84287
_cell_length_c     11.02365
_cell_angle_alpha  77.31104
_cell_angle_beta   77.31104
_cell_angle_gamma  60.00000
_cell_volume       216.58194
_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
  Li1 Li 0.78516 0.78516 0.64453 1.00000
  Li2 Li 0.21484 0.21484 0.35547 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  In1 In 0.40553 0.40553 0.78341 1.00000
  In2 In 0.88408 0.88408 0.34775 1.00000
  In3 In 0.11592 0.11592 0.65225 1.00000
  In4 In 0.59447 0.59447 0.21659 1.00000
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