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K2CeAgS4

Alexandria ALEX

Alex-ID: agm004860100 · Space group: C2/c (#15)

Basic Information

Formula
K2CeAgS4
Alex-ID
agm004860100
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
427.95
ų
Cell a
8.1330
Å
Cell b
8.1330
Å
Cell c
8.4198
Å
α angle
117.06
°
β angle
117.06
°
γ angle
89.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CeAgS4
K
4.00 · 25.0%
Ce
2.00 · 12.5%
Ag
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1509
eV/atom
Formation energy
-1.4136
eV/atom
Corrected total energy
-77.6155
eV
Raw total energy
-72.3078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3234
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

K2CeS3 KAgS KS3 KCeAgS3

Computed at

2023-01-30 18:12:22.528721

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: agm004860100).

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 agm004860100
data_agm004860100
_cell_length_a     8.13303
_cell_length_b     8.13304
_cell_length_c     8.41983
_cell_angle_alpha  117.05694
_cell_angle_beta   117.05703
_cell_angle_gamma  89.39621
_cell_volume       427.94803
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.50000 0.50000 1.00000 1.00000
  Ce1 Ce 0.00000 0.50000 0.00001 1.00000
  Ce2 Ce 1.00000 0.50000 0.49999 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.99999 0.00000 1.00000 1.00000
  S1 S 0.18614 0.72988 0.93870 1.00000
  S2 S 0.77012 0.31387 0.56130 1.00000
  S3 S 0.22988 0.68612 0.43870 1.00000
  S4 S 0.81388 0.27012 0.06130 1.00000
  S5 S 0.80772 0.77230 0.02437 1.00000
  S6 S 0.72770 0.69228 0.47563 1.00000
  S7 S 0.27230 0.30772 0.52437 1.00000
  S8 S 0.19228 0.22770 0.97563 1.00000
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