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K5LiCd4

Alexandria ALEX

Alex-ID: agm006126263 · Space group: C2/m (#12)

Basic Information

Formula
K5LiCd4
Alex-ID
agm006126263
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
442.82
ų
Cell a
4.9177
Å
Cell b
8.8531
Å
Cell c
11.3133
Å
α angle
112.34
°
β angle
102.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5LiCd4
K
5.00 · 50.0%
Li
1.00 · 10.0%
Cd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.0499
eV/atom
Corrected total energy
-11.6180
eV
Raw total energy
-11.6180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0554
eV
DOS at Fermi level
5.4220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_175_spg12

Decomposition

Li3Cd4 K2Cd3 K

Computed at

2023-10-11 09:21:17

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: agm006126263).

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 agm006126263
data_agm006126263
_cell_length_a     4.91772
_cell_length_b     8.85313
_cell_length_c     11.31332
_cell_angle_alpha  112.34132
_cell_angle_beta   102.55297
_cell_angle_gamma  90.00000
_cell_volume       442.82136
_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 0.14612 0.28600 0.29223 1.00000
  K2 K 0.19715 0.79430 0.39429 1.00000
  K3 K 0.80285 0.20570 0.60571 1.00000
  K4 K 0.50000 0.50000 0.00000 1.00000
  K5 K 0.85388 0.71400 0.70777 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.61925 0.94864 0.23851 1.00000
  Cd2 Cd 0.96429 0.12960 0.92858 1.00000
  Cd3 Cd 0.38075 0.05136 0.76149 1.00000
  Cd4 Cd 0.03571 0.87040 0.07142 1.00000
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