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K2Hf3(CuS4)2

Alexandria ALEX

Alex-ID: agm009201718 · Space group: C2/m (#12)

Basic Information

Formula
K2Hf3(CuS4)2
Alex-ID
agm009201718
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.17
ų
Cell a
7.5018
Å
Cell b
7.5018
Å
Cell c
14.0066
Å
α angle
65.74
°
β angle
65.74
°
γ angle
28.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Hf3(CuS4)2
K
2.00 · 13.3%
Hf
3.00 · 20.0%
Cu
2.00 · 13.3%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7065
eV/atom
Corrected total energy
-98.8736
eV
Raw total energy
-93.5659
eV

Electronic Structure

Indirect band gap
0.8730
eV
Direct band gap
0.9308
eV
DOS at Fermi level
-0.0294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D8_15_spg12

Decomposition

K2Hf3(CuS4)2

Computed at

2024-04-14 13:36:28

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: agm009201718).

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 agm009201718
data_agm009201718
_cell_length_a     7.50178
_cell_length_b     7.50178
_cell_length_c     14.00661
_cell_angle_alpha  65.73931
_cell_angle_beta   65.73931
_cell_angle_gamma  28.64163
_cell_volume       342.17383
_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 0.16708 0.16708 0.20212 1.00000
  K2 K 0.83292 0.83292 0.79788 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.15943 0.15943 0.62048 1.00000
  Hf3 Hf 0.84057 0.84057 0.37952 1.00000
  Cu1 Cu 0.55016 0.55016 0.80502 1.00000
  Cu2 Cu 0.44984 0.44984 0.19498 1.00000
  S1 S 0.14588 0.14588 0.81039 1.00000
  S2 S 0.85412 0.85412 0.18961 1.00000
  S3 S 0.20473 0.20473 0.42291 1.00000
  S4 S 0.79527 0.79527 0.57709 1.00000
  S5 S 0.52965 0.52965 0.65152 1.00000
  S6 S 0.47035 0.47035 0.34848 1.00000
  S7 S 0.40171 0.40171 0.95569 1.00000
  S8 S 0.59829 0.59829 0.04431 1.00000
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