Cs3CuTeS9
Alexandria ALEXAlex-ID: agm005246401 · Space group: Cmce (#64)
Basic Information
Formula
Cs3CuTeS9
Alex-ID
agm005246401
Elements
4
Sites
56
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
1,888.14
ų
Cell a
13.2259
Å
Cell b
13.2259
Å
Cell c
12.2610
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.31
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs3CuTeS9
Cs
12.00 · 21.4%
Cu
4.00 · 7.1%
Te
4.00 · 7.1%
S
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0039
eV/atom
Formation energy
-0.9405
eV/atom
Corrected total energy
-240.7415
eV
Raw total energy
-216.8569
eV
Electronic Structure
Indirect band gap
1.3646
eV
Direct band gap
1.3688
eV
DOS at Fermi level
-0.0038
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D9_53_spg64
Decomposition
CsCuTeS3 CsS3
Computed at
2023-04-20 03:22:21.901596
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: agm005246401).
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 agm005246401
data_agm005246401
_cell_length_a 13.22590
_cell_length_b 13.22590
_cell_length_c 12.26097
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 118.31429
_cell_volume 1888.14456
_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 0.44251 0.15056 0.17612 1.00000
Cs2 Cs 0.46402 0.46402 0.66544 1.00000
Cs3 Cs 0.15056 0.44251 0.17612 1.00000
Cs4 Cs 0.94251 0.65056 0.32388 1.00000
Cs5 Cs 0.55749 0.84944 0.82388 1.00000
Cs6 Cs 0.05749 0.34944 0.67612 1.00000
Cs7 Cs 0.96402 0.96402 0.83456 1.00000
Cs8 Cs 0.53598 0.53598 0.33456 1.00000
Cs9 Cs 0.84944 0.55749 0.82388 1.00000
Cs10 Cs 0.65056 0.94251 0.32388 1.00000
Cs11 Cs 0.03598 0.03598 0.16544 1.00000
Cs12 Cs 0.34944 0.05749 0.67612 1.00000
Cu1 Cu 0.43605 0.56395 0.00000 1.00000
Cu2 Cu 0.93605 0.06395 0.50000 1.00000
Cu3 Cu 0.56395 0.43605 0.00000 1.00000
Cu4 Cu 0.06395 0.93605 0.50000 1.00000
Te1 Te 0.26821 0.26821 0.92549 1.00000
Te2 Te 0.23179 0.23179 0.42549 1.00000
Te3 Te 0.76821 0.76821 0.57451 1.00000
Te4 Te 0.73179 0.73179 0.07451 1.00000
S1 S 0.17749 0.56709 0.89988 1.00000
S2 S 0.25592 0.41771 0.45557 1.00000
S3 S 0.32390 0.55922 0.85480 1.00000
S4 S 0.58229 0.74408 0.54443 1.00000
S5 S 0.94078 0.17610 0.35480 1.00000
S6 S 0.06709 0.67749 0.60012 1.00000
S7 S 0.75592 0.91771 0.04443 1.00000
S8 S 0.71563 0.23737 0.58168 1.00000
S9 S 0.43291 0.82251 0.10012 1.00000
S10 S 0.41771 0.25592 0.45557 1.00000
S11 S 0.24408 0.08229 0.95557 1.00000
S12 S 0.26263 0.78437 0.08168 1.00000
S13 S 0.28437 0.76263 0.41832 1.00000
S14 S 0.76263 0.28437 0.41832 1.00000
S15 S 0.91771 0.75592 0.04443 1.00000
S16 S 0.73737 0.21563 0.91832 1.00000
S17 S 0.23737 0.71563 0.58168 1.00000
S18 S 0.44078 0.67610 0.14520 1.00000
S19 S 0.61925 0.61925 0.91763 1.00000
S20 S 0.93291 0.32251 0.39988 1.00000
S21 S 0.88075 0.88075 0.41763 1.00000
S22 S 0.56709 0.17749 0.89988 1.00000
S23 S 0.32251 0.93291 0.39988 1.00000
S24 S 0.05922 0.82390 0.64520 1.00000
S25 S 0.08229 0.24408 0.95557 1.00000
S26 S 0.11925 0.11925 0.58237 1.00000
S27 S 0.17610 0.94078 0.35480 1.00000
S28 S 0.74408 0.58229 0.54443 1.00000
S29 S 0.82390 0.05922 0.64520 1.00000
S30 S 0.55922 0.32390 0.85480 1.00000
S31 S 0.38075 0.38075 0.08237 1.00000
S32 S 0.67749 0.06709 0.60012 1.00000
S33 S 0.82251 0.43291 0.10012 1.00000
S34 S 0.78437 0.26263 0.08168 1.00000
S35 S 0.67610 0.44078 0.14520 1.00000
S36 S 0.21563 0.73737 0.91832 1.00000
