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K4NdY3S8

Alexandria ALEX

Alex-ID: agm045454723 · Space group: R-3m (#166)

Basic Information

Formula
K4NdY3S8
Alex-ID
agm045454723
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
428.17
ų
Cell a
8.7644
Å
Cell b
8.7644
Å
Cell c
8.7644
Å
α angle
55.66
°
β angle
55.66
°
γ angle
55.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4NdY3S8
K
4.00 · 25.0%
Nd
1.00 · 6.3%
Y
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-2.2098
eV/atom
Corrected total energy
-96.9466
eV
Raw total energy
-91.6389
eV

Electronic Structure

Indirect band gap
2.2888
eV
Direct band gap
2.2888
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

KNdS2 KYS2

Computed at

2025-04-01 21:51:22

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: agm045454723).

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 agm045454723
data_agm045454723
_cell_length_a     8.76444
_cell_length_b     8.76444
_cell_length_c     8.76444
_cell_angle_alpha  55.66479
_cell_angle_beta   55.66479
_cell_angle_gamma  55.66479
_cell_volume       428.17148
_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 0.50000 0.50000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.50000 0.00000 1.00000
  K4 K 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  S1 S 0.72761 0.23825 0.23825 1.00000
  S2 S 0.23825 0.72761 0.23825 1.00000
  S3 S 0.26625 0.26625 0.26625 1.00000
  S4 S 0.23825 0.23825 0.72761 1.00000
  S5 S 0.76175 0.76175 0.27239 1.00000
  S6 S 0.73375 0.73375 0.73375 1.00000
  S7 S 0.76175 0.27239 0.76175 1.00000
  S8 S 0.27239 0.76175 0.76175 1.00000
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