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Cs2TiFeS4

Alexandria ALEX

Alex-ID: agm020021363 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2TiFeS4
Alex-ID
agm020021363
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
516.11
ų
Cell a
14.6685
Å
Cell b
13.0811
Å
Cell c
7.7308
Å
α angle
85.54
°
β angle
62.76
°
γ angle
31.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TiFeS4
Cs
4.00 · 25.0%
Ti
2.00 · 12.5%
Fe
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.5017
eV/atom
Corrected total energy
-93.1871
eV
Raw total energy
-87.8794
eV

Electronic Structure

Indirect band gap
0.0730
eV
Direct band gap
0.1389
eV
DOS at Fermi level
5.4720
Total magnetisation
8.0013
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

FeS2 Cs(TiS2)4 Cs2TiS3 Cs(FeS)4

Computed at

2024-09-25 05:23:35.767296

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: agm020021363).

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 agm020021363
data_agm020021363
_cell_length_a     14.66847
_cell_length_b     13.08113
_cell_length_c     7.73077
_cell_angle_alpha  85.54317
_cell_angle_beta   62.75900
_cell_angle_gamma  31.69783
_cell_volume       516.11139
_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 0.82472 0.82472 0.17528 1.00000
  Cs2 Cs 0.17528 0.17528 0.82472 1.00000
  Cs3 Cs 0.42528 0.42528 0.07472 1.00000
  Cs4 Cs 0.07472 0.07472 0.42528 1.00000
  Ti1 Ti 0.25000 0.25000 0.25000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.75000 0.75000 0.75000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  S1 S 0.70988 0.38907 0.10894 1.00000
  S2 S 0.79211 0.10894 0.38907 1.00000
  S3 S 0.10894 0.79211 0.70988 1.00000
  S4 S 0.38907 0.70988 0.79211 1.00000
  S5 S 0.54012 0.86093 0.14106 1.00000
  S6 S 0.45789 0.14106 0.86093 1.00000
  S7 S 0.14106 0.45789 0.54012 1.00000
  S8 S 0.86093 0.54012 0.45789 1.00000
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