Navigation

HEAS Data Platform · Materials Science Database

K2Ce4Sb3O2

Alexandria ALEX

Alex-ID: agm004489615 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
K2Ce4Sb3O2
Alex-ID
agm004489615
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
321.81
ų
Cell a
4.8576
Å
Cell b
4.8576
Å
Cell c
14.0638
Å
α angle
99.94
°
β angle
99.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ce4Sb3O2
K
2.00 · 18.2%
Ce
4.00 · 36.4%
Sb
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-1.6229
eV/atom
Corrected total energy
-66.0748
eV
Raw total energy
-64.6703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
21.9641
Total magnetisation
3.8011
μB

Additional Information

Prototype ID

A2B2C3D4_42_spg139

Decomposition

Ce2SbO2 CeSb K

Computed at

2022-06-18 05:27:16.767158

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: agm004489615).

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 agm004489615
data_agm004489615
_cell_length_a     4.85761
_cell_length_b     4.85761
_cell_length_c     14.06384
_cell_angle_alpha  99.94475
_cell_angle_beta   99.94475
_cell_angle_gamma  90.00000
_cell_volume       321.80568
_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 0.29664 0.29664 0.59328 1.00000
  K2 K 0.70336 0.70336 0.40672 1.00000
  Ce1 Ce 0.41849 0.91849 0.83699 1.00000
  Ce2 Ce 0.91849 0.41849 0.83699 1.00000
  Ce3 Ce 0.08151 0.58151 0.16301 1.00000
  Ce4 Ce 0.58151 0.08151 0.16301 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.16042 0.16042 0.32083 1.00000
  Sb3 Sb 0.83958 0.83958 0.67917 1.00000
  O1 O 0.41502 0.41502 0.83003 1.00000
  O2 O 0.58498 0.58498 0.16997 1.00000
Get direct link