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K2Pu4Cu4S9

Alexandria ALEX

Alex-ID: agm009579506 · Space group: C2/m (#12)

Basic Information

Formula
K2Pu4Cu4S9
Alex-ID
agm009579506
Elements
4
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
413.04
ų
Cell a
7.1839
Å
Cell b
7.1839
Å
Cell c
15.9883
Å
α angle
70.79
°
β angle
109.21
°
γ angle
147.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pu4Cu4S9
K
2.00 · 10.5%
Pu
4.00 · 21.1%
Cu
4.00 · 21.1%
S
9.00 · 47.4%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-1.5153
eV/atom
Corrected total energy
-142.1093
eV
Raw total energy
-136.1382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
32.3188
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

A2B4C4D9_0_spg5

Decomposition

Pu2S3 KPuCuS3 Cu

Computed at

2025-04-07 11:42:25.581662

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: agm009579506).

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 agm009579506
data_agm009579506
_cell_length_a     7.18392
_cell_length_b     7.18392
_cell_length_c     15.98834
_cell_angle_alpha  70.79312
_cell_angle_beta   109.20688
_cell_angle_gamma  147.80647
_cell_volume       413.04331
_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 0.97413 0.02587 0.22599 1.00000
  K2 K 0.02587 0.97413 0.77401 1.00000
  Pu1 Pu 0.34672 0.65328 0.94904 1.00000
  Pu2 Pu 0.65328 0.34672 0.05096 1.00000
  Pu3 Pu 0.23365 0.76635 0.60386 1.00000
  Pu4 Pu 0.76635 0.23365 0.39614 1.00000
  Cu1 Cu 0.75281 0.24719 0.77278 1.00000
  Cu2 Cu 0.24719 0.75281 0.22722 1.00000
  Cu3 Cu 0.43191 0.56809 0.54028 1.00000
  Cu4 Cu 0.56809 0.43191 0.45972 1.00000
  S1 S 0.86242 0.13758 0.57609 1.00000
  S2 S 0.13758 0.86242 0.42391 1.00000
  S3 S 0.65535 0.34465 0.22148 1.00000
  S4 S 0.60938 0.39062 0.62484 1.00000
  S5 S 0.29995 0.70005 0.10379 1.00000
  S6 S 0.70005 0.29995 0.89621 1.00000
  S7 S 0.34465 0.65535 0.77852 1.00000
  S8 S 0.39062 0.60938 0.37516 1.00000
  S9 S 0.00000 0.00000 0.00000 1.00000
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