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CsTi2Cr3S8

Alexandria ALEX

Alex-ID: agm011663557 · Space group: Cm (#8)

Basic Information

Formula
CsTi2Cr3S8
Alex-ID
agm011663557
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
270.27
ų
Cell a
9.1201
Å
Cell b
9.1201
Å
Cell c
8.9436
Å
α angle
76.05
°
β angle
76.05
°
γ angle
22.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTi2Cr3S8
Cs
1.00 · 7.1%
Ti
2.00 · 14.3%
Cr
3.00 · 21.4%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-1.4304
eV/atom
Corrected total energy
-98.5617
eV
Raw total energy
-93.2540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
4.2819
Total magnetisation
7.4868
μB

Additional Information

Prototype ID

AB2C3D8_103_spg8

Decomposition

Cs(Ti3S4)3 Cs(TiS2)4 Cs2TiS3 CsCr5S8

Computed at

2024-04-11 00:07:12.495661

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: agm011663557).

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 agm011663557
data_agm011663557
_cell_length_a     9.12012
_cell_length_b     9.12012
_cell_length_c     8.94363
_cell_angle_alpha  76.05215
_cell_angle_beta   76.05215
_cell_angle_gamma  22.01134
_cell_volume       270.27029
_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 0.00030 0.00030 0.99789 1.00000
  Ti1 Ti 0.84078 0.84078 0.49251 1.00000
  Ti2 Ti 0.49922 0.49922 0.50086 1.00000
  Cr1 Cr 0.79335 0.79335 0.83170 1.00000
  Cr2 Cr 0.20455 0.20455 0.16121 1.00000
  Cr3 Cr 0.16053 0.16053 0.51432 1.00000
  S1 S 0.59234 0.59234 0.66350 1.00000
  S2 S 0.41174 0.41174 0.32883 1.00000
  S3 S 0.25786 0.25786 0.66320 1.00000
  S4 S 0.73904 0.73904 0.34094 1.00000
  S5 S 0.67231 0.67231 0.01285 1.00000
  S6 S 0.32600 0.32600 0.98290 1.00000
  S7 S 0.92402 0.92402 0.66732 1.00000
  S8 S 0.07798 0.07798 0.34196 1.00000
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