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KPuZnS3

Alexandria ALEX

Alex-ID: agm005035102 · Space group: P2_1/m (#11)

Basic Information

Formula
KPuZnS3
Alex-ID
agm005035102
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
322.95
ų
Cell a
4.0411
Å
Cell b
8.7680
Å
Cell c
9.4777
Å
α angle
105.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPuZnS3
K
2.00 · 16.7%
Pu
2.00 · 16.7%
Zn
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-1.6166
eV/atom
Corrected total energy
-77.5890
eV
Raw total energy
-73.6082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
17.4315
Total magnetisation
-10.0000
μB

Additional Information

Prototype ID

ABCD3_492_spg11

Decomposition

KPuS2 ZnS

Computed at

2022-07-10 01:04:49.833722

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: agm005035102).

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 agm005035102
data_agm005035102
_cell_length_a     4.04107
_cell_length_b     8.76803
_cell_length_c     9.47770
_cell_angle_alpha  105.91079
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       322.95101
_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 0.19972 0.22454 1.00000
  K2 K 0.75000 0.80028 0.77546 1.00000
  Pu1 Pu 0.25000 0.66798 0.14755 1.00000
  Pu2 Pu 0.75000 0.33202 0.85245 1.00000
  Zn1 Zn 0.25000 0.08550 0.60625 1.00000
  Zn2 Zn 0.75000 0.91450 0.39375 1.00000
  S1 S 0.75000 0.88598 0.14460 1.00000
  S2 S 0.25000 0.11402 0.85540 1.00000
  S3 S 0.25000 0.80706 0.47005 1.00000
  S4 S 0.75000 0.19294 0.52995 1.00000
  S5 S 0.75000 0.45775 0.14911 1.00000
  S6 S 0.25000 0.54225 0.85089 1.00000
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