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LiCaCd

Alexandria ALEX

Alex-ID: agm005584512 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LiCaCd
Alex-ID
agm005584512
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
151.57
ų
Cell a
5.9716
Å
Cell b
5.9716
Å
Cell c
5.9716
Å
α angle
90.84
°
β angle
118.39
°
γ angle
120.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCaCd
Li
2.00 · 33.3%
Ca
2.00 · 33.3%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.2447
eV/atom
Corrected total energy
-11.1471
eV
Raw total energy
-11.1471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.9568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Li3Ca2Cd Li3Cd CaCd

Computed at

2023-06-17 17:58:02.000625

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: agm005584512).

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 agm005584512
data_agm005584512
_cell_length_a     5.97157
_cell_length_b     5.97157
_cell_length_c     5.97157
_cell_angle_alpha  90.83665
_cell_angle_beta   118.39389
_cell_angle_gamma  120.65502
_cell_volume       151.56634
_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 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Ca1 Ca 0.25000 0.12700 0.87700 1.00000
  Ca2 Ca 0.75000 0.87300 0.12300 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
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