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K2ZrTiS5

Alexandria ALEX

Alex-ID: agm005149916 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2ZrTiS5
Alex-ID
agm005149916
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
491.73
ų
Cell a
3.8939
Å
Cell b
9.4615
Å
Cell c
13.6390
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ZrTiS5
K
4.00 · 22.2%
Zr
2.00 · 11.1%
Ti
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-1.7545
eV/atom
Corrected total energy
-110.1500
eV
Raw total energy
-103.5154
eV

Electronic Structure

Indirect band gap
1.6825
eV
Direct band gap
1.8191
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

K(ZrS2)4 K(TiS2)4 K2TiS3 ZrS3

Computed at

2023-01-19 13:53:37.526811

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: agm005149916).

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 agm005149916
data_agm005149916
_cell_length_a     3.89389
_cell_length_b     9.46148
_cell_length_c     13.63896
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.87493
_cell_volume       491.73232
_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 0.87105 0.74210 0.82310 1.00000
  K2 K 0.12200 0.24399 0.67709 1.00000
  K3 K 0.12895 0.25790 0.32310 1.00000
  K4 K 0.87800 0.75601 0.17709 1.00000
  Zr1 Zr 0.78814 0.57629 0.53269 1.00000
  Zr2 Zr 0.21186 0.42371 0.03269 1.00000
  Ti1 Ti 0.56908 0.13816 0.92960 1.00000
  Ti2 Ti 0.43092 0.86184 0.42960 1.00000
  S1 S 0.33680 0.67359 0.00233 1.00000
  S2 S 0.68916 0.37832 0.89192 1.00000
  S3 S 0.50996 0.01993 0.79296 1.00000
  S4 S 0.29998 0.59997 0.65106 1.00000
  S5 S 0.94592 0.89184 0.52321 1.00000
  S6 S 0.66320 0.32641 0.50233 1.00000
  S7 S 0.31084 0.62168 0.39192 1.00000
  S8 S 0.49004 0.98007 0.29296 1.00000
  S9 S 0.70002 0.40003 0.15106 1.00000
  S10 S 0.05408 0.10816 0.02321 1.00000
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