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KZrPS5

Alexandria ALEX

Alex-ID: agm018819836 · Space group: C2/m (#12)

Basic Information

Formula
KZrPS5
Alex-ID
agm018819836
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
455.61
ų
Cell a
6.6372
Å
Cell b
7.5532
Å
Cell c
9.9192
Å
α angle
112.30
°
β angle
97.37
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZrPS5
K
2.00 · 12.5%
Zr
2.00 · 12.5%
P
2.00 · 12.5%
S
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4316
eV/atom
Corrected total energy
-94.3010
eV
Raw total energy
-87.6664
eV

Electronic Structure

Indirect band gap
1.8437
eV
Direct band gap
1.9291
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_65_spg12

Decomposition

K2PS3 ZrS2 ZrS3 Zr(PS3)2

Computed at

2024-12-20 08:25:58

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: agm018819836).

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 agm018819836
data_agm018819836
_cell_length_a     6.63719
_cell_length_b     7.55320
_cell_length_c     9.91919
_cell_angle_alpha  112.29814
_cell_angle_beta   97.36923
_cell_angle_gamma  90.07052
_cell_volume       455.60898
_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 0.73878 0.72799 0.45477 1.00000
  K2 K 0.26122 0.27201 0.54523 1.00000
  Zr1 Zr 0.50006 0.27319 0.00018 1.00000
  Zr2 Zr 0.49994 0.72681 0.99982 1.00000
  P1 P 0.29117 0.86528 0.72977 1.00000
  P2 P 0.70883 0.13472 0.27023 1.00000
  S1 S 0.17060 0.68770 0.81775 1.00000
  S2 S 0.31788 0.55985 0.12035 1.00000
  S3 S 0.40071 0.08801 0.17717 1.00000
  S4 S 0.59929 0.91199 0.82283 1.00000
  S5 S 0.17035 0.13003 0.81848 1.00000
  S6 S 0.74716 0.24354 0.48960 1.00000
  S7 S 0.68212 0.44015 0.87965 1.00000
  S8 S 0.25284 0.75646 0.51040 1.00000
  S9 S 0.82965 0.86997 0.18152 1.00000
  S10 S 0.82940 0.31230 0.18225 1.00000
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