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K2PuSbS5

Alexandria ALEX

Alex-ID: agm005159548 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2PuSbS5
Alex-ID
agm005159548
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
515.54
ų
Cell a
4.2575
Å
Cell b
8.6943
Å
Cell c
14.3647
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PuSbS5
K
4.00 · 22.2%
Pu
2.00 · 11.1%
Sb
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1188
eV/atom
Formation energy
-1.3085
eV/atom
Corrected total energy
-106.1442
eV
Raw total energy
-99.5096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
18.2818
Total magnetisation
8.3168
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

K2(PuS2)3 KS3 KSbS2

Computed at

2023-01-19 13:53:34.482860

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: agm005159548).

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 agm005159548
data_agm005159548
_cell_length_a     4.25751
_cell_length_b     8.69431
_cell_length_c     14.36467
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.17264
_cell_volume       515.53989
_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 0.84777 0.69553 0.80689 1.00000
  K2 K 0.10177 0.20355 0.68191 1.00000
  K3 K 0.15223 0.30447 0.30689 1.00000
  K4 K 0.89823 0.79645 0.18191 1.00000
  Pu1 Pu 0.78515 0.57031 0.52557 1.00000
  Pu2 Pu 0.21485 0.42969 0.02557 1.00000
  Sb1 Sb 0.51964 0.03929 0.94447 1.00000
  Sb2 Sb 0.48036 0.96071 0.44447 1.00000
  S1 S 0.36791 0.73581 0.99339 1.00000
  S2 S 0.67830 0.35660 0.90947 1.00000
  S3 S 0.48874 0.97748 0.78386 1.00000
  S4 S 0.28407 0.56814 0.64033 1.00000
  S5 S 0.95030 0.90060 0.53808 1.00000
  S6 S 0.63209 0.26419 0.49339 1.00000
  S7 S 0.32170 0.64340 0.40947 1.00000
  S8 S 0.51126 0.02252 0.28386 1.00000
  S9 S 0.71593 0.43186 0.14033 1.00000
  S10 S 0.04970 0.09940 0.03808 1.00000
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