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Cs2TiGeS4

Alexandria ALEX

Alex-ID: agm004767136 · Space group: Fddd (#70)

Basic Information

Formula
Cs2TiGeS4
Alex-ID
agm004767136
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
576.50
ų
Cell a
6.6100
Å
Cell b
7.7981
Å
Cell c
12.7828
Å
α angle
83.71
°
β angle
75.02
°
γ angle
64.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TiGeS4
Cs
4.00 · 25.0%
Ti
2.00 · 12.5%
Ge
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-1.4383
eV/atom
Corrected total energy
-84.4831
eV
Raw total energy
-79.1754
eV

Electronic Structure

Indirect band gap
1.9377
eV
Direct band gap
2.1285
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

Cs2GeS3 Cs(TiS2)4 Cs2TiS3 Ge

Computed at

2022-07-19 15:48:35.640691

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: agm004767136).

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 agm004767136
data_agm004767136
_cell_length_a     6.60997
_cell_length_b     7.79814
_cell_length_c     12.78284
_cell_angle_alpha  83.70905
_cell_angle_beta   75.01604
_cell_angle_gamma  64.92420
_cell_volume       576.50364
_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 0.17797 0.00000 0.64406 1.00000
  Cs2 Cs 0.82203 0.00000 0.35594 1.00000
  Cs3 Cs 0.57203 0.50000 0.85594 1.00000
  Cs4 Cs 0.92797 0.50000 0.14406 1.00000
  Ti1 Ti 0.75000 0.50000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.25000 0.50000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.00000 1.00000
  S1 S 0.25853 0.82297 0.09905 1.00000
  S2 S 0.18055 0.17703 0.90095 1.00000
  S3 S 0.91850 0.82297 0.90095 1.00000
  S4 S 0.64242 0.17703 0.09905 1.00000
  S5 S 0.49147 0.67703 0.40095 1.00000
  S6 S 0.56945 0.32297 0.59905 1.00000
  S7 S 0.83150 0.67703 0.59905 1.00000
  S8 S 0.10758 0.32297 0.40095 1.00000
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