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K4Pu3CuS8

Alexandria ALEX

Alex-ID: agm004725985 · Space group: C2/m (#12)

Basic Information

Formula
K4Pu3CuS8
Alex-ID
agm004725985
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.88
ų
Cell a
7.9634
Å
Cell b
8.6524
Å
Cell c
8.0823
Å
α angle
117.85
°
β angle
119.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Pu3CuS8
K
4.00 · 25.0%
Pu
3.00 · 18.8%
Cu
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
-1.6317
eV/atom
Corrected total energy
-110.6912
eV
Raw total energy
-105.3835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0648
eV
DOS at Fermi level
22.8518
Total magnetisation
12.9960
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

K2PuS3 KPuS2 KPuCuS3

Computed at

2022-07-14 08:34:15.936793

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: agm004725985).

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 agm004725985
data_agm004725985
_cell_length_a     7.96338
_cell_length_b     8.65242
_cell_length_c     8.08235
_cell_angle_alpha  117.84910
_cell_angle_beta   119.51428
_cell_angle_gamma  90.00000
_cell_volume       408.88386
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  S1 S 0.22252 0.68865 0.96080 1.00000
  S2 S 0.24223 0.70343 0.48446 1.00000
  S3 S 0.26724 0.29790 0.53448 1.00000
  S4 S 0.73827 0.68865 0.96080 1.00000
  S5 S 0.26173 0.31135 0.03920 1.00000
  S6 S 0.73276 0.70210 0.46552 1.00000
  S7 S 0.75777 0.29657 0.51554 1.00000
  S8 S 0.77748 0.31135 0.03920 1.00000
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