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Li(Cd2In)3

Alexandria ALEX

Alex-ID: agm005957779 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Li(Cd2In)3
Alex-ID
agm005957779
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
470.41
ų
Cell a
5.0975
Å
Cell b
8.6496
Å
Cell c
11.4316
Å
α angle
111.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Cd2In)3
Li
2.00 · 10.0%
Cd
12.00 · 60.0%
In
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-0.0162
eV/atom
Corrected total energy
-31.8514
eV
Raw total energy
-31.8514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
6.0201
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_396_spg11

Decomposition

Cd4In3 CdIn6 LiCd3

Computed at

2023-09-17 08:19:17

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: agm005957779).

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 agm005957779
data_agm005957779
_cell_length_a     5.09753
_cell_length_b     8.64959
_cell_length_c     11.43160
_cell_angle_alpha  111.04858
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       470.40594
_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 0.75000 0.60673 0.56319 1.00000
  Li2 Li 0.25000 0.39327 0.43681 1.00000
  Cd1 Cd 0.75000 0.59889 0.07071 1.00000
  Cd2 Cd 0.25000 0.40111 0.92929 1.00000
  Cd3 Cd 0.75000 0.98171 0.16396 1.00000
  Cd4 Cd 0.25000 0.01829 0.83604 1.00000
  Cd5 Cd 0.75000 0.00078 0.66342 1.00000
  Cd6 Cd 0.25000 0.99922 0.33658 1.00000
  Cd7 Cd 0.75000 0.21794 0.46732 1.00000
  Cd8 Cd 0.25000 0.78206 0.53268 1.00000
  Cd9 Cd 0.75000 0.39419 0.28931 1.00000
  Cd10 Cd 0.25000 0.60581 0.71069 1.00000
  Cd11 Cd 0.75000 0.81137 0.84737 1.00000
  Cd12 Cd 0.25000 0.18863 0.15263 1.00000
  In1 In 0.75000 0.80011 0.37257 1.00000
  In2 In 0.25000 0.19989 0.62743 1.00000
  In3 In 0.75000 0.42365 0.76753 1.00000
  In4 In 0.25000 0.57635 0.23247 1.00000
  In5 In 0.75000 0.20702 0.98807 1.00000
  In6 In 0.25000 0.79298 0.01193 1.00000
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