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K2PuGaS5

Alexandria ALEX

Alex-ID: agm005158797 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2PuGaS5
Alex-ID
agm005158797
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
505.11
ų
Cell a
3.9473
Å
Cell b
9.3816
Å
Cell c
13.9522
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PuGaS5
K
4.00 · 22.2%
Pu
2.00 · 11.1%
Ga
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1276
eV/atom
Formation energy
-1.4363
eV/atom
Corrected total energy
-106.2591
eV
Raw total energy
-99.6245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0668
eV
DOS at Fermi level
15.1239
Total magnetisation
6.0611
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

KS3 K2(PuS2)3 KGaS2

Computed at

2023-01-19 13:52:54.279506

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: agm005158797).

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 agm005158797
data_agm005158797
_cell_length_a     3.94726
_cell_length_b     9.38162
_cell_length_c     13.95223
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.14416
_cell_volume       505.11306
_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 0.87069 0.74139 0.82425 1.00000
  K2 K 0.10837 0.21674 0.67817 1.00000
  K3 K 0.12931 0.25861 0.32425 1.00000
  K4 K 0.89163 0.78326 0.17817 1.00000
  Pu1 Pu 0.79511 0.59022 0.52759 1.00000
  Pu2 Pu 0.20489 0.40978 0.02759 1.00000
  Ga1 Ga 0.56475 0.12951 0.92400 1.00000
  Ga2 Ga 0.43525 0.87049 0.42400 1.00000
  S1 S 0.33833 0.67665 0.00859 1.00000
  S2 S 0.69204 0.38408 0.89556 1.00000
  S3 S 0.50305 0.00610 0.79098 1.00000
  S4 S 0.29389 0.58779 0.65082 1.00000
  S5 S 0.94434 0.88868 0.52401 1.00000
  S6 S 0.66167 0.32335 0.50859 1.00000
  S7 S 0.30796 0.61592 0.39556 1.00000
  S8 S 0.49695 0.99390 0.29098 1.00000
  S9 S 0.70611 0.41221 0.15082 1.00000
  S10 S 0.05566 0.11132 0.02401 1.00000
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