Navigation

HEAS Data Platform · Materials Science Database

K5ZrS5

Alexandria ALEX

Alex-ID: agm003673477 · Space group: C2/m (#12)

Basic Information

Formula
K5ZrS5
Alex-ID
agm003673477
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.00
ų
Cell a
5.9030
Å
Cell b
7.8023
Å
Cell c
8.5498
Å
α angle
107.39
°
β angle
90.00
°
γ angle
112.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5ZrS5
K
5.00 · 45.5%
Zr
1.00 · 9.1%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1847
eV/atom
Formation energy
-1.4101
eV/atom
Corrected total energy
-50.2075
eV
Raw total energy
-46.8902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
11.5611
Total magnetisation
1.1576
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

K4ZrS4 KS

Computed at

2022-04-09 18:01:31.189548

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: agm003673477).

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 agm003673477
data_agm003673477
_cell_length_a     5.90303
_cell_length_b     7.80227
_cell_length_c     8.54980
_cell_angle_alpha  107.38878
_cell_angle_beta   90.00000
_cell_angle_gamma  112.22774
_cell_volume       344.99651
_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 0.69541 0.39083 0.31053 1.00000
  K2 K 0.67571 0.35143 0.85336 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.32429 0.64857 0.14664 1.00000
  K5 K 0.30459 0.60917 0.68947 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  S1 S 0.87178 0.74355 0.14544 1.00000
  S2 S 0.86337 0.72674 0.71684 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.13663 0.27326 0.28316 1.00000
  S5 S 0.12822 0.25645 0.85456 1.00000
Get direct link