Navigation

HEAS Data Platform · Materials Science Database

LiLa2Cd5

Alexandria ALEX

Alex-ID: agm005990682 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LiLa2Cd5
Alex-ID
agm005990682
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
424.49
ų
Cell a
4.7873
Å
Cell b
9.1718
Å
Cell c
10.0147
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLa2Cd5
Li
2.00 · 12.5%
La
4.00 · 25.0%
Cd
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
-0.2278
eV/atom
Corrected total energy
-36.4171
eV
Raw total energy
-36.4171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
14.8800
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

Li2LaCd4 LaCd2

Computed at

2023-08-28 10:18:26

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: agm005990682).

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 agm005990682
data_agm005990682
_cell_length_a     4.78735
_cell_length_b     9.17175
_cell_length_c     10.01469
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.12841
_cell_volume       424.48899
_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 0.44852 0.89704 0.75000 1.00000
  Li2 Li 0.55148 0.10296 0.25000 1.00000
  La1 La 0.80291 0.60582 0.75000 1.00000
  La2 La 0.19709 0.39418 0.25000 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.19170 0.38339 0.89747 1.00000
  Cd2 Cd 0.80830 0.61661 0.10253 1.00000
  Cd3 Cd 0.19170 0.38339 0.60253 1.00000
  Cd4 Cd 0.80830 0.61661 0.39747 1.00000
  Cd5 Cd 0.36070 0.72139 0.96734 1.00000
  Cd6 Cd 0.63930 0.27861 0.03266 1.00000
  Cd7 Cd 0.36070 0.72139 0.53266 1.00000
  Cd8 Cd 0.63930 0.27861 0.46734 1.00000
  Cd9 Cd 0.59740 0.19480 0.75000 1.00000
  Cd10 Cd 0.40260 0.80520 0.25000 1.00000
Get direct link