Navigation

HEAS Data Platform · Materials Science Database

K3CeU2S9

Alexandria ALEX

Alex-ID: agm044222713 · Space group: P-3m1 (#164)

Basic Information

Formula
K3CeU2S9
Alex-ID
agm044222713
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
429.08
ų
Cell a
7.3931
Å
Cell b
7.3931
Å
Cell c
9.0647
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3CeU2S9
K
3.00 · 20.0%
Ce
1.00 · 6.7%
U
2.00 · 13.3%
S
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-1.7772
eV/atom
Corrected total energy
-95.6213
eV
Raw total energy
-89.6501
eV

Electronic Structure

Indirect band gap
0.0047
eV
Direct band gap
0.0057
eV
DOS at Fermi level
8.8316
Total magnetisation
1.1785
μB

Additional Information

Prototype ID

AB2C3D9_87_spg164

Decomposition

K2US4 KUS3 K(CeS2)3 CeS3

Computed at

2025-03-09 08:39:09

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: agm044222713).

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 agm044222713
data_agm044222713
_cell_length_a     7.39310
_cell_length_b     7.39310
_cell_length_c     9.06474
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       429.08087
_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 0.33333 0.66667 0.66349 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.66667 0.33333 0.33651 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  U1 U 0.33333 0.66667 0.16488 1.00000
  U2 U 0.66667 0.33333 0.83512 1.00000
  S1 S 0.82893 0.17107 0.67401 1.00000
  S2 S 0.82893 0.65786 0.67401 1.00000
  S3 S 0.34214 0.17107 0.67401 1.00000
  S4 S 0.65786 0.82893 0.32599 1.00000
  S5 S 0.17107 0.34214 0.32599 1.00000
  S6 S 0.17107 0.82893 0.32599 1.00000
  S7 S 0.50000 0.00000 0.00000 1.00000
  S8 S 0.00000 0.50000 0.00000 1.00000
  S9 S 0.50000 0.50000 0.00000 1.00000
Get direct link