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K2Pu2TiS6

Alexandria ALEX

Alex-ID: agm004580461 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2Pu2TiS6
Alex-ID
agm004580461
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.52
ų
Cell a
6.7002
Å
Cell b
6.7002
Å
Cell c
7.8422
Å
α angle
98.41
°
β angle
98.41
°
γ angle
119.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pu2TiS6
K
2.00 · 18.2%
Pu
2.00 · 18.2%
Ti
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-1.8607
eV/atom
Corrected total energy
-83.9952
eV
Raw total energy
-80.0144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
18.6226
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

K2(PuS2)3 K3(TiS2)5 KPuS2

Computed at

2022-06-25 01:09:07.442528

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: agm004580461).

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 agm004580461
data_agm004580461
_cell_length_a     6.70021
_cell_length_b     6.70021
_cell_length_c     7.84216
_cell_angle_alpha  98.41309
_cell_angle_beta   98.41309
_cell_angle_gamma  119.40443
_cell_volume       293.52222
_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 0.83038 0.16962 0.00000 1.00000
  K2 K 0.16962 0.83038 0.00000 1.00000
  Pu1 Pu 0.33369 0.66631 0.50000 1.00000
  Pu2 Pu 0.66631 0.33369 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  S1 S 0.75809 0.75809 0.68919 1.00000
  S2 S 0.06454 0.37507 0.69024 1.00000
  S3 S 0.24191 0.24191 0.31081 1.00000
  S4 S 0.37507 0.06454 0.69024 1.00000
  S5 S 0.93546 0.62493 0.30976 1.00000
  S6 S 0.62493 0.93546 0.30976 1.00000
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