Navigation

HEAS Data Platform · Materials Science Database

K(LiCd2)4

Alexandria ALEX

Alex-ID: agm097341884 · Space group: Pm (#6)

Basic Information

Formula
K(LiCd2)4
Alex-ID
agm097341884
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
291.05
ų
Cell a
10.4730
Å
Cell b
3.1239
Å
Cell c
9.6390
Å
α angle
90.00
°
β angle
112.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(LiCd2)4
K
1.00 · 7.7%
Li
4.00 · 30.8%
Cd
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0799
eV/atom
Formation energy
-0.1165
eV/atom
Corrected total energy
-17.6607
eV
Raw total energy
-17.6607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1147_spg1

Decomposition

Li3Cd4 LiCd2 KCd2

Computed at

2025-06-16 10:58:43

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: agm097341884).

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 agm097341884
data_agm097341884
_cell_length_a     10.47300
_cell_length_b     3.12388
_cell_length_c     9.63900
_cell_angle_alpha  90.00000
_cell_angle_beta   112.64037
_cell_angle_gamma  90.00000
_cell_volume       291.05213
_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
  K1 K 0.90189 0.50000 0.92095 1.00000
  Li1 Li 0.23373 0.50000 0.16169 1.00000
  Li2 Li 0.46426 0.50000 0.95724 1.00000
  Li3 Li 0.43999 0.50000 0.46702 1.00000
  Li4 Li 0.01550 0.00000 0.61888 1.00000
  Cd1 Cd 0.69767 0.00000 0.09371 1.00000
  Cd2 Cd 0.48031 0.00000 0.22565 1.00000
  Cd3 Cd 0.26751 0.50000 0.65120 1.00000
  Cd4 Cd 0.71075 0.00000 0.53430 1.00000
  Cd5 Cd 0.13920 0.00000 0.35084 1.00000
  Cd6 Cd 0.87676 0.50000 0.35827 1.00000
  Cd7 Cd 0.55428 0.00000 0.74847 1.00000
  Cd8 Cd 0.21814 0.00000 0.91179 1.00000
Get direct link