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KEuSiS4

Alexandria ALEX

Alex-ID: agm005263969 · Space group: P2_1 (#4)

Basic Information

Formula
KEuSiS4
Alex-ID
agm005263969
Elements
4
Sites
14
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
371.21
ų
Cell a
6.6445
Å
Cell b
6.6493
Å
Cell c
8.8031
Å
α angle
72.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KEuSiS4
K
2.00 · 14.3%
Eu
2.00 · 14.3%
Si
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-1.6350
eV/atom
Corrected total energy
-89.5082
eV
Raw total energy
-84.2006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
16.0879
Total magnetisation
12.0013
μB

Additional Information

Prototype ID

ABCD4_801_spg11

Decomposition

Eu3S4 SiS8 K2Si2S5 KS5

Computed at

2023-05-06 20:53:36.114372

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: agm005263969).

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 agm005263969
data_agm005263969
_cell_length_a     6.64452
_cell_length_b     6.64927
_cell_length_c     8.80313
_cell_angle_alpha  72.63622
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       371.20860
_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 0.69068 0.22643 0.06598 1.00000
  K2 K 0.19068 0.77357 0.93402 1.00000
  Eu1 Eu 0.21781 0.73019 0.44657 1.00000
  Eu2 Eu 0.71781 0.26981 0.55343 1.00000
  Si1 Si 0.67579 0.72088 0.68108 1.00000
  Si2 Si 0.17579 0.27912 0.31892 1.00000
  S1 S 0.13103 0.08970 0.55932 1.00000
  S2 S 0.67491 0.91278 0.83356 1.00000
  S3 S 0.94441 0.51326 0.27042 1.00000
  S4 S 0.44094 0.46933 0.28937 1.00000
  S5 S 0.63103 0.91030 0.44068 1.00000
  S6 S 0.94094 0.53067 0.71063 1.00000
  S7 S 0.17491 0.08722 0.16644 1.00000
  S8 S 0.44441 0.48674 0.72958 1.00000
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