Cs3(Ti5Te8)4
Alexandria ALEXAlex-ID: agm008106565 · Space group: P-1 (#2)
Basic Information
Formula
Cs3(Ti5Te8)4
Alex-ID
agm008106565
Elements
3
Sites
55
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,541.58
ų
Cell a
11.3677
Å
Cell b
11.7574
Å
Cell c
14.1340
Å
α angle
63.35
°
β angle
65.94
°
γ angle
78.83
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs3(Ti5Te8)4
Cs
3.00 · 5.5%
Ti
20.00 · 36.4%
Te
32.00 · 58.2%
Energy & Stability
Energy above hull
0.0195
eV/atom
Formation energy
-0.7690
eV/atom
Corrected total energy
-303.2976
eV
Raw total energy
-303.2976
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
39.4776
Total magnetisation
9.5303
μB
Additional Information
Prototype ID
A3B20C32_1_spg2
Decomposition
Cs(Ti3Te4)4 Cs(TiTe2)4
Computed at
2025-01-03 21:44:46
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: agm008106565).
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 agm008106565
data_agm008106565
_cell_length_a 11.36770
_cell_length_b 11.75737
_cell_length_c 14.13400
_cell_angle_alpha 63.35082
_cell_angle_beta 65.94140
_cell_angle_gamma 78.83141
_cell_volume 1541.58312
_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 0.26838 0.26799 0.23271 1.00000
Cs2 Cs 0.00000 0.00000 0.50000 1.00000
Cs3 Cs 0.73162 0.73201 0.76729 1.00000
Ti1 Ti 0.91938 0.23470 0.73026 1.00000
Ti2 Ti 0.17085 0.48519 0.48123 1.00000
Ti3 Ti 0.42115 0.73501 0.23278 1.00000
Ti4 Ti 0.66793 0.98364 0.98191 1.00000
Ti5 Ti 0.82915 0.51481 0.51877 1.00000
Ti6 Ti 0.08062 0.76530 0.26974 1.00000
Ti7 Ti 0.33207 0.01636 0.01809 1.00000
Ti8 Ti 0.57885 0.26499 0.76722 1.00000
Ti9 Ti 0.62985 0.28877 0.37353 1.00000
Ti10 Ti 0.87870 0.53890 0.12446 1.00000
Ti11 Ti 0.12498 0.79089 0.87637 1.00000
Ti12 Ti 0.37671 0.03769 0.62582 1.00000
Ti13 Ti 0.12130 0.46110 0.87554 1.00000
Ti14 Ti 0.37015 0.71123 0.62647 1.00000
Ti15 Ti 0.62329 0.96231 0.37418 1.00000
Ti16 Ti 0.87502 0.20911 0.12363 1.00000
Ti17 Ti 0.12376 0.12409 0.87593 1.00000
Ti18 Ti 0.37408 0.37510 0.62578 1.00000
Ti19 Ti 0.62592 0.62490 0.37422 1.00000
Ti20 Ti 0.87624 0.87591 0.12407 1.00000
Te1 Te 0.85722 0.79016 0.97451 1.00000
Te2 Te 0.10805 0.04093 0.72355 1.00000
Te3 Te 0.36010 0.29032 0.47380 1.00000
Te4 Te 0.60949 0.54009 0.22323 1.00000
Te5 Te 0.89195 0.95907 0.27645 1.00000
Te6 Te 0.14278 0.20984 0.02549 1.00000
Te7 Te 0.39051 0.45991 0.77677 1.00000
Te8 Te 0.63990 0.70968 0.52620 1.00000
Te9 Te 0.10298 0.71011 0.72434 1.00000
Te10 Te 0.35606 0.96086 0.47227 1.00000
Te11 Te 0.60900 0.21118 0.22097 1.00000
Te12 Te 0.85433 0.45751 0.97505 1.00000
Te13 Te 0.64394 0.03914 0.52773 1.00000
Te14 Te 0.89702 0.28989 0.27566 1.00000
Te15 Te 0.14567 0.54249 0.02495 1.00000
Te16 Te 0.39100 0.78882 0.77903 1.00000
Te17 Te 0.64839 0.36959 0.52727 1.00000
Te18 Te 0.89969 0.62005 0.27750 1.00000
Te19 Te 0.14944 0.86973 0.02861 1.00000
Te20 Te 0.39766 0.11907 0.77809 1.00000
Te21 Te 0.10031 0.37995 0.72250 1.00000
Te22 Te 0.35161 0.63041 0.47273 1.00000
Te23 Te 0.60234 0.88093 0.22191 1.00000
Te24 Te 0.85056 0.13027 0.97139 1.00000
Te25 Te 0.75495 0.07363 0.74687 1.00000
Te26 Te 0.00735 0.32608 0.49498 1.00000
Te27 Te 0.25830 0.57769 0.24560 1.00000
Te28 Te 0.50353 0.82295 0.99915 1.00000
Te29 Te 0.99265 0.67392 0.50502 1.00000
Te30 Te 0.24505 0.92637 0.25313 1.00000
Te31 Te 0.49647 0.17705 0.00085 1.00000
Te32 Te 0.74170 0.42231 0.75440 1.00000
