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Li2Ca3Cd4

Alexandria ALEX

Alex-ID: agm005602829 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ca3Cd4
Alex-ID
agm005602829
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.83
ų
Cell a
4.7990
Å
Cell b
6.0358
Å
Cell c
9.1870
Å
α angle
77.57
°
β angle
74.86
°
γ angle
66.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ca3Cd4
Li
2.00 · 22.2%
Ca
3.00 · 33.3%
Cd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-0.2511
eV/atom
Corrected total energy
-15.7881
eV
Raw total energy
-15.7881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
6.1581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_547_spg12

Decomposition

Li2Cd CaCd

Computed at

2023-06-27 08:21:44.135725

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: agm005602829).

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 agm005602829
data_agm005602829
_cell_length_a     4.79899
_cell_length_b     6.03578
_cell_length_c     9.18701
_cell_angle_alpha  77.56777
_cell_angle_beta   74.85969
_cell_angle_gamma  66.57518
_cell_volume       233.82665
_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 0.47624 0.83455 0.21296 1.00000
  Li2 Li 0.52376 0.16545 0.78704 1.00000
  Ca1 Ca 0.30988 0.75608 0.62416 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.69012 0.24392 0.37584 1.00000
  Cd1 Cd 0.26508 0.38161 0.08823 1.00000
  Cd2 Cd 0.73492 0.61839 0.91177 1.00000
  Cd3 Cd 0.01234 0.33327 0.64205 1.00000
  Cd4 Cd 0.98766 0.66673 0.35795 1.00000
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