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Li2Ca(CdIn)2

Alexandria ALEX

Alex-ID: agm024292696 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2Ca(CdIn)2
Alex-ID
agm024292696
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
157.80
ų
Cell a
7.9333
Å
Cell b
7.9333
Å
Cell c
7.9333
Å
α angle
36.45
°
β angle
36.45
°
γ angle
36.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ca(CdIn)2
Li
2.00 · 28.6%
Ca
1.00 · 14.3%
Cd
2.00 · 28.6%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-0.2695
eV/atom
Corrected total energy
-15.1024
eV
Raw total energy
-15.1024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_65_spg2

Decomposition

CaCdIn Li2CdIn

Computed at

2025-05-19 09:36:03

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: agm024292696).

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 agm024292696
data_agm024292696
_cell_length_a     7.93325
_cell_length_b     7.93325
_cell_length_c     7.93325
_cell_angle_alpha  36.45481
_cell_angle_beta   36.45481
_cell_angle_gamma  36.45481
_cell_volume       157.79590
_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
  Li1 Li 0.14321 0.14321 0.14321 1.00000
  Li2 Li 0.85679 0.85679 0.85679 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.73171 0.73171 0.73171 1.00000
  Cd2 Cd 0.26829 0.26829 0.26829 1.00000
  In1 In 0.57307 0.57307 0.57307 1.00000
  In2 In 0.42693 0.42693 0.42693 1.00000
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