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K2HfAlS5

Alexandria ALEX

Alex-ID: agm005159891 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2HfAlS5
Alex-ID
agm005159891
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
482.17
ų
Cell a
3.6538
Å
Cell b
9.6556
Å
Cell c
13.9187
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2HfAlS5
K
4.00 · 22.2%
Hf
2.00 · 11.1%
Al
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1233
eV/atom
Formation energy
-1.5943
eV/atom
Corrected total energy
-101.7790
eV
Raw total energy
-95.1444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0589
eV
DOS at Fermi level
6.8755
Total magnetisation
1.4112
μB

Additional Information

Prototype ID

ABC2D5_78_spg36

Decomposition

HfS3 K2HfS3 KAlS2

Computed at

2023-01-06 14:10:17.476330

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: agm005159891).

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 agm005159891
data_agm005159891
_cell_length_a     3.65379
_cell_length_b     9.65557
_cell_length_c     13.91866
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.90648
_cell_volume       482.17348
_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 0.86708 0.73415 0.81523 1.00000
  K2 K 0.12062 0.24124 0.68161 1.00000
  K3 K 0.13292 0.26585 0.31523 1.00000
  K4 K 0.87938 0.75876 0.18161 1.00000
  Hf1 Hf 0.79033 0.58066 0.52581 1.00000
  Hf2 Hf 0.20967 0.41934 0.02581 1.00000
  Al1 Al 0.57038 0.14076 0.93118 1.00000
  Al2 Al 0.42962 0.85924 0.43118 1.00000
  S1 S 0.33640 0.67280 0.00269 1.00000
  S2 S 0.68879 0.37759 0.89320 1.00000
  S3 S 0.50740 0.01480 0.79725 1.00000
  S4 S 0.29507 0.59014 0.64769 1.00000
  S5 S 0.93812 0.87624 0.52931 1.00000
  S6 S 0.66360 0.32720 0.50269 1.00000
  S7 S 0.31121 0.62241 0.39320 1.00000
  S8 S 0.49260 0.98520 0.29725 1.00000
  S9 S 0.70493 0.40986 0.14769 1.00000
  S10 S 0.06188 0.12376 0.02931 1.00000
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