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K4Th3ZrS8

Alexandria ALEX

Alex-ID: agm004729366 · Space group: R-3m (#166)

Basic Information

Formula
K4Th3ZrS8
Alex-ID
agm004729366
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
421.05
ų
Cell a
8.0265
Å
Cell b
8.8564
Å
Cell c
8.0266
Å
α angle
116.95
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Th3ZrS8
K
4.00 · 25.0%
Th
3.00 · 18.8%
Zr
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-1.9574
eV/atom
Corrected total energy
-99.5628
eV
Raw total energy
-94.2551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.0796
Total magnetisation
0.0029
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

K2ThS3 ThS ZrS

Computed at

2023-02-05 14:28:35.484878

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: agm004729366).

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 agm004729366
data_agm004729366
_cell_length_a     8.02650
_cell_length_b     8.85640
_cell_length_c     8.02663
_cell_angle_alpha  116.95461
_cell_angle_beta   119.99948
_cell_angle_gamma  90.00000
_cell_volume       421.04821
_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 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  S1 S 0.22896 0.70789 0.97899 1.00000
  S2 S 0.22898 0.70790 0.45797 1.00000
  S3 S 0.26009 0.28035 0.52019 1.00000
  S4 S 0.75002 0.70789 0.97899 1.00000
  S5 S 0.24998 0.29211 0.02101 1.00000
  S6 S 0.73991 0.71965 0.47981 1.00000
  S7 S 0.77102 0.29210 0.54203 1.00000
  S8 S 0.77104 0.29211 0.02101 1.00000
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