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KCeNiS4

Alexandria ALEX

Alex-ID: agm005053751 · Space group: P2_1/m (#11)

Basic Information

Formula
KCeNiS4
Alex-ID
agm005053751
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
329.08
ų
Cell a
6.7681
Å
Cell b
5.6228
Å
Cell c
8.9831
Å
α angle
90.00
°
β angle
105.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCeNiS4
K
2.00 · 14.3%
Ce
2.00 · 14.3%
Ni
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0987
eV/atom
Formation energy
-1.4755
eV/atom
Corrected total energy
-79.3161
eV
Raw total energy
-74.0084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
11.3803
Total magnetisation
2.9287
μB

Additional Information

Prototype ID

ABCD4_631_spg11

Decomposition

CeS3 K(CeS2)3 Ni3S4 K2CeS3

Computed at

2022-07-16 14:59:05.762047

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: agm005053751).

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 agm005053751
data_agm005053751
_cell_length_a     6.76807
_cell_length_b     5.62281
_cell_length_c     8.98313
_cell_angle_alpha  90.00000
_cell_angle_beta   105.71616
_cell_angle_gamma  90.00000
_cell_volume       329.07811
_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 0.73820 0.75000 0.94873 1.00000
  K2 K 0.26180 0.25000 0.05127 1.00000
  Ce1 Ce 0.73688 0.75000 0.44510 1.00000
  Ce2 Ce 0.26312 0.25000 0.55490 1.00000
  Ni1 Ni 0.23149 0.75000 0.32136 1.00000
  Ni2 Ni 0.76851 0.25000 0.67864 1.00000
  S1 S 0.01282 0.51338 0.71160 1.00000
  S2 S 0.98718 0.01338 0.28840 1.00000
  S3 S 0.98718 0.48662 0.28840 1.00000
  S4 S 0.01282 0.98662 0.71160 1.00000
  S5 S 0.44440 0.75000 0.17598 1.00000
  S6 S 0.55560 0.25000 0.82402 1.00000
  S7 S 0.40092 0.75000 0.56817 1.00000
  S8 S 0.59908 0.25000 0.43183 1.00000
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