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K2Nd2TiS6

Alexandria ALEX

Alex-ID: agm004580452 · Space group: C2/m (#12)

Basic Information

Formula
K2Nd2TiS6
Alex-ID
agm004580452
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.39
ų
Cell a
6.8535
Å
Cell b
6.8535
Å
Cell c
7.8704
Å
α angle
98.71
°
β angle
98.71
°
γ angle
119.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Nd2TiS6
K
2.00 · 18.2%
Nd
2.00 · 18.2%
Ti
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-1.9991
eV/atom
Corrected total energy
-66.3983
eV
Raw total energy
-62.4176
eV

Electronic Structure

Indirect band gap
1.3459
eV
Direct band gap
1.3822
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

K4Ti3S14 Nd10S19 K(TiS2)4 KNdS2

Computed at

2022-06-25 00:47:05.936699

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: agm004580452).

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 agm004580452
data_agm004580452
_cell_length_a     6.85347
_cell_length_b     6.85347
_cell_length_c     7.87045
_cell_angle_alpha  98.70912
_cell_angle_beta   98.70912
_cell_angle_gamma  119.06002
_cell_volume       308.39498
_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 0.82920 0.17080 0.00000 1.00000
  K2 K 0.17080 0.82920 0.00000 1.00000
  Nd1 Nd 0.33346 0.66654 0.50000 1.00000
  Nd2 Nd 0.66654 0.33346 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  S1 S 0.77351 0.77351 0.69120 1.00000
  S2 S 0.06572 0.36504 0.69408 1.00000
  S3 S 0.22649 0.22649 0.30880 1.00000
  S4 S 0.36504 0.06572 0.69408 1.00000
  S5 S 0.93428 0.63496 0.30592 1.00000
  S6 S 0.63496 0.93428 0.30592 1.00000
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