Navigation

HEAS Data Platform · Materials Science Database

K2Li2CeSb2

Alexandria ALEX

Alex-ID: agm024586578 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K2Li2CeSb2
Alex-ID
agm024586578
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
250.87
ų
Cell a
13.1285
Å
Cell b
13.1285
Å
Cell c
13.1285
Å
α angle
20.85
°
β angle
20.85
°
γ angle
20.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Li2CeSb2
K
2.00 · 28.6%
Li
2.00 · 28.6%
Ce
1.00 · 14.3%
Sb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-0.6124
eV/atom
Corrected total energy
-24.4973
eV
Raw total energy
-24.4973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
8.0254
Total magnetisation
0.7923
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Li3CeSb2 K3Sb K CeSb

Computed at

2025-04-18 12:29:27

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: agm024586578).

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 agm024586578
data_agm024586578
_cell_length_a     13.12851
_cell_length_b     13.12851
_cell_length_c     13.12851
_cell_angle_alpha  20.84512
_cell_angle_beta   20.84512
_cell_angle_gamma  20.84512
_cell_volume       250.87452
_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 0.88550 0.88550 0.88550 1.00000
  K2 K 0.11450 0.11450 0.11450 1.00000
  Li1 Li 0.38475 0.38475 0.38475 1.00000
  Li2 Li 0.61525 0.61525 0.61525 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.28618 0.28618 0.28618 1.00000
  Sb2 Sb 0.71382 0.71382 0.71382 1.00000
Get direct link