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K2Hf3AgS8

Alexandria ALEX

Alex-ID: agm004671069 · Space group: R3m (#160)

Basic Information

Formula
K2Hf3AgS8
Alex-ID
agm004671069
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
383.56
ų
Cell a
7.4499
Å
Cell b
7.4499
Å
Cell c
9.0653
Å
α angle
65.74
°
β angle
65.74
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Hf3AgS8
K
2.00 · 14.3%
Hf
3.00 · 21.4%
Ag
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-1.6806
eV/atom
Corrected total energy
-91.4641
eV
Raw total energy
-86.1564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_200_spg160

Decomposition

K(HfS2)4 K2HfS3 HfS3 KHfAgS3

Computed at

2022-06-22 20:59:48.141243

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: agm004671069).

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 agm004671069
data_agm004671069
_cell_length_a     7.44995
_cell_length_b     7.44995
_cell_length_c     9.06530
_cell_angle_alpha  65.73831
_cell_angle_beta   65.73831
_cell_angle_gamma  60.00000
_cell_volume       383.56200
_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 0.13783 0.13783 0.58651 1.00000
  K2 K 0.48851 0.48851 0.53447 1.00000
  Hf1 Hf 0.49168 0.98442 0.03222 1.00000
  Hf2 Hf 0.98442 0.49168 0.03222 1.00000
  Hf3 Hf 0.49168 0.49168 0.03222 1.00000
  Ag1 Ag 0.98521 0.98521 0.04436 1.00000
  S1 S 0.26422 0.26422 0.20735 1.00000
  S2 S 0.71715 0.71715 0.84854 1.00000
  S3 S 0.22366 0.22366 0.85270 1.00000
  S4 S 0.69998 0.22366 0.85270 1.00000
  S5 S 0.22366 0.69998 0.85270 1.00000
  S6 S 0.75260 0.27948 0.21532 1.00000
  S7 S 0.27948 0.75260 0.21532 1.00000
  S8 S 0.75260 0.75260 0.21532 1.00000
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