Cs(Ti3S4)4
Alexandria ALEXAlex-ID: agm017229909 · Space group: P-6 (#174)
Basic Information
Formula
Cs(Ti3S4)4
Alex-ID
agm017229909
Elements
3
Sites
58
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
1,079.89
ų
Cell a
9.5949
Å
Cell b
9.5949
Å
Cell c
13.5447
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs(Ti3S4)4
Cs
2.00 · 3.4%
Ti
24.00 · 41.4%
S
32.00 · 55.2%
Energy & Stability
Energy above hull
0.0002
eV/atom
Formation energy
-1.8639
eV/atom
Corrected total energy
-431.3731
eV
Raw total energy
-410.1424
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5062
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB12C16_105_spg174
Decomposition
Cs(Ti3S4)4
Computed at
2024-11-01 10:11:51.425584
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: agm017229909).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm017229909
data_agm017229909
_cell_length_a 9.59489
_cell_length_b 9.59489
_cell_length_c 13.54472
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1079.89279
_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 0.00000 0.00000 0.25133 1.00000
Cs2 Cs 0.00000 0.00000 0.74867 1.00000
Ti1 Ti 0.13354 0.48687 0.75002 1.00000
Ti2 Ti 0.13310 0.48745 0.00000 1.00000
Ti3 Ti 0.13354 0.48687 0.24998 1.00000
Ti4 Ti 0.13310 0.48756 0.50000 1.00000
Ti5 Ti 0.35334 0.86646 0.75002 1.00000
Ti6 Ti 0.35434 0.86690 0.00000 1.00000
Ti7 Ti 0.35445 0.86690 0.50000 1.00000
Ti8 Ti 0.35334 0.86646 0.24998 1.00000
Ti9 Ti 0.51313 0.64666 0.75002 1.00000
Ti10 Ti 0.51255 0.64566 0.00000 1.00000
Ti11 Ti 0.51313 0.64666 0.24998 1.00000
Ti12 Ti 0.51244 0.64555 0.50000 1.00000
Ti13 Ti 0.48960 0.35680 0.87590 1.00000
Ti14 Ti 0.48960 0.35680 0.12410 1.00000
Ti15 Ti 0.48955 0.35670 0.37591 1.00000
Ti16 Ti 0.48955 0.35670 0.62409 1.00000
Ti17 Ti 0.64320 0.13281 0.12410 1.00000
Ti18 Ti 0.64320 0.13281 0.87590 1.00000
Ti19 Ti 0.64330 0.13286 0.37591 1.00000
Ti20 Ti 0.64330 0.13286 0.62409 1.00000
Ti21 Ti 0.86719 0.51040 0.87590 1.00000
Ti22 Ti 0.86719 0.51040 0.12410 1.00000
Ti23 Ti 0.86714 0.51045 0.37591 1.00000
Ti24 Ti 0.86714 0.51045 0.62409 1.00000
S1 S 0.05114 0.68650 0.75003 1.00000
S2 S 0.05050 0.69105 0.00000 1.00000
S3 S 0.05114 0.68650 0.24997 1.00000
S4 S 0.05055 0.69114 0.50000 1.00000
S5 S 0.33333 0.66667 0.87527 1.00000
S6 S 0.33333 0.66667 0.12473 1.00000
S7 S 0.33333 0.66667 0.37523 1.00000
S8 S 0.33333 0.66667 0.62477 1.00000
S9 S 0.31350 0.36464 0.75003 1.00000
S10 S 0.30895 0.35945 0.00000 1.00000
S11 S 0.31350 0.36464 0.24997 1.00000
S12 S 0.30886 0.35941 0.50000 1.00000
S13 S 0.63536 0.94886 0.75003 1.00000
S14 S 0.64055 0.94950 0.00000 1.00000
S15 S 0.63536 0.94886 0.24997 1.00000
S16 S 0.64059 0.94945 0.50000 1.00000
S17 S 0.35797 0.05093 0.87529 1.00000
S18 S 0.35797 0.05093 0.12471 1.00000
S19 S 0.35808 0.05089 0.37531 1.00000
S20 S 0.35808 0.05089 0.62469 1.00000
S21 S 0.69297 0.64203 0.12471 1.00000
S22 S 0.69297 0.64203 0.87529 1.00000
S23 S 0.69281 0.64192 0.37531 1.00000
S24 S 0.69281 0.64192 0.62469 1.00000
S25 S 0.66667 0.33333 0.74998 1.00000
S26 S 0.66667 0.33333 0.00000 1.00000
S27 S 0.66667 0.33333 0.50000 1.00000
S28 S 0.66667 0.33333 0.25002 1.00000
S29 S 0.94907 0.30703 0.87529 1.00000
S30 S 0.94911 0.30719 0.37531 1.00000
S31 S 0.94911 0.30719 0.62469 1.00000
S32 S 0.94907 0.30703 0.12471 1.00000
