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KPa2ZnS5

Alexandria ALEX

Alex-ID: agm005176582 · Space group: I4/mcm (#140)

Basic Information

Formula
KPa2ZnS5
Alex-ID
agm005176582
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
408.81
ų
Cell a
7.6265
Å
Cell b
7.6265
Å
Cell c
8.8591
Å
α angle
115.49
°
β angle
115.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPa2ZnS5
K
2.00 · 11.1%
Pa
4.00 · 22.2%
Zn
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
-1.7296
eV/atom
Corrected total energy
-115.1620
eV
Raw total energy
-108.5274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2682
Total magnetisation
5.4258
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

K2Pa2S5 Pa2S3 ZnS

Computed at

2023-01-19 13:52:58.043446

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: agm005176582).

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 agm005176582
data_agm005176582
_cell_length_a     7.62650
_cell_length_b     7.62650
_cell_length_c     8.85913
_cell_angle_alpha  115.49496
_cell_angle_beta   115.49496
_cell_angle_gamma  90.00000
_cell_volume       408.81352
_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 0.25000 0.25000 0.50000 1.00000
  K2 K 0.75000 0.75000 0.50000 1.00000
  Pa1 Pa 0.15902 0.34098 0.00000 1.00000
  Pa2 Pa 0.65902 0.15902 0.00000 1.00000
  Pa3 Pa 0.34098 0.84098 1.00000 1.00000
  Pa4 Pa 0.84098 0.65902 0.00000 1.00000
  Zn1 Zn 0.25000 0.75000 0.50000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  S1 S 0.98068 0.48068 0.25198 1.00000
  S2 S 0.72870 0.22870 0.74802 1.00000
  S3 S 0.01932 0.51932 0.74802 1.00000
  S4 S 0.22870 0.01932 0.74802 1.00000
  S5 S 0.51932 0.72870 0.74802 1.00000
  S6 S 0.77130 0.98068 0.25198 1.00000
  S7 S 0.48068 0.27130 0.25198 1.00000
  S8 S 0.27130 0.77130 0.25198 1.00000
  S9 S 0.50000 0.50000 0.00000 1.00000
  S10 S 0.00000 0.00000 0.00000 1.00000
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