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K2Np2TiS6

Alexandria ALEX

Alex-ID: agm004580462 · Space group: C2/m (#12)

Basic Information

Formula
K2Np2TiS6
Alex-ID
agm004580462
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.13
ų
Cell a
6.6663
Å
Cell b
6.6663
Å
Cell c
7.8770
Å
α angle
98.26
°
β angle
98.26
°
γ angle
119.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Np2TiS6
K
2.00 · 18.2%
Np
2.00 · 18.2%
Ti
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-1.7460
eV/atom
Corrected total energy
-79.9511
eV
Raw total energy
-75.9703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
21.2374
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

K2TiS3 K2(NpS2)3 K(Ti3S4)3 K3(TiS2)5

Computed at

2022-06-25 00:53:27.801412

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: agm004580462).

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 agm004580462
data_agm004580462
_cell_length_a     6.66626
_cell_length_b     6.66626
_cell_length_c     7.87697
_cell_angle_alpha  98.26305
_cell_angle_beta   98.26305
_cell_angle_gamma  119.45984
_cell_volume       292.13385
_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 0.83090 0.16910 0.00000 1.00000
  K2 K 0.16910 0.83090 0.00000 1.00000
  Np1 Np 0.33384 0.66616 0.50000 1.00000
  Np2 Np 0.66616 0.33384 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  S1 S 0.75459 0.75459 0.69083 1.00000
  S2 S 0.06464 0.37849 0.69144 1.00000
  S3 S 0.24541 0.24541 0.30917 1.00000
  S4 S 0.37849 0.06464 0.69144 1.00000
  S5 S 0.93536 0.62151 0.30856 1.00000
  S6 S 0.62151 0.93536 0.30856 1.00000
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