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K2HfSnS5

Alexandria ALEX

Alex-ID: agm005155423 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2HfSnS5
Alex-ID
agm005155423
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
502.20
ų
Cell a
3.8422
Å
Cell b
9.5185
Å
Cell c
14.0222
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2HfSnS5
K
4.00 · 22.2%
Hf
2.00 · 11.1%
Sn
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-1.4791
eV/atom
Corrected total energy
-100.2193
eV
Raw total energy
-93.5847
eV

Electronic Structure

Indirect band gap
1.1852
eV
Direct band gap
1.1852
eV
DOS at Fermi level
-0.0067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

K2Sn2S5 K2SnS3 K(HfS2)4 HfS3

Computed at

2023-01-19 13:53:00.195411

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: agm005155423).

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 agm005155423
data_agm005155423
_cell_length_a     3.84215
_cell_length_b     9.51854
_cell_length_c     14.02219
_cell_angle_alpha  89.99925
_cell_angle_beta   89.99999
_cell_angle_gamma  101.67823
_cell_volume       502.19937
_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 0.86255 0.72552 0.81772 1.00000
  K2 K 0.11230 0.22477 0.66859 1.00000
  K3 K 0.13746 0.27449 0.31773 1.00000
  K4 K 0.88769 0.77521 0.16858 1.00000
  Hf1 Hf 0.77967 0.55822 0.53407 1.00000
  Hf2 Hf 0.22033 0.44179 0.03405 1.00000
  Sn1 Sn 0.56025 0.12368 0.92732 1.00000
  Sn2 Sn 0.43975 0.87632 0.42732 1.00000
  S1 S 0.34227 0.68478 0.00027 1.00000
  S2 S 0.69114 0.38412 0.90332 1.00000
  S3 S 0.50005 0.00103 0.78370 1.00000
  S4 S 0.29141 0.58165 0.64915 1.00000
  S5 S 0.94536 0.88776 0.53984 1.00000
  S6 S 0.65773 0.31522 0.50028 1.00000
  S7 S 0.30885 0.61587 0.40334 1.00000
  S8 S 0.49995 0.99897 0.28369 1.00000
  S9 S 0.70859 0.41836 0.14914 1.00000
  S10 S 0.05464 0.11224 0.03984 1.00000
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