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Cs2YTiS4

Alexandria ALEX

Alex-ID: agm004763166 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2YTiS4
Alex-ID
agm004763166
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
607.11
ų
Cell a
6.3708
Å
Cell b
8.0128
Å
Cell c
13.3469
Å
α angle
84.56
°
β angle
76.19
°
γ angle
66.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2YTiS4
Cs
4.00 · 25.0%
Y
2.00 · 12.5%
Ti
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2223
eV/atom
Formation energy
-1.7420
eV/atom
Corrected total energy
-93.0334
eV
Raw total energy
-87.7257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1340
eV
DOS at Fermi level
6.2424
Total magnetisation
2.0511
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

Cs(Ti3S4)3 Cs5(TiS3)2 CsYS2 Cs2TiS3

Computed at

2023-01-31 05:12:29.734135

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: agm004763166).

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 agm004763166
data_agm004763166
_cell_length_a     6.37075
_cell_length_b     8.01278
_cell_length_c     13.34691
_cell_angle_alpha  84.55580
_cell_angle_beta   76.19252
_cell_angle_gamma  66.57570
_cell_volume       607.10942
_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
  Cs1 Cs 0.17821 0.00000 0.64358 1.00000
  Cs2 Cs 0.82179 1.00000 0.35642 1.00000
  Cs3 Cs 0.57179 0.50000 0.85642 1.00000
  Cs4 Cs 0.92821 0.50000 0.14358 1.00000
  Y1 Y 0.75000 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.25000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
  S1 S 0.32595 0.81113 0.09898 1.00000
  S2 S 0.23606 0.18887 0.90102 1.00000
  S3 S 0.86292 0.81113 0.90102 1.00000
  S4 S 0.57507 0.18887 0.09898 1.00000
  S5 S 0.42405 0.68887 0.40102 1.00000
  S6 S 0.51394 0.31113 0.59898 1.00000
  S7 S 0.88708 0.68887 0.59898 1.00000
  S8 S 0.17493 0.31113 0.40102 1.00000
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