TiCu12Sb3S16
Alexandria ALEXAlex-ID: agm008937573 · Space group: R3c (#161)
Basic Information
Formula
TiCu12Sb3S16
Alex-ID
agm008937573
Elements
4
Sites
64
Space group
R3c (#161)
Crystal system
trigonal
Volume
1,253.92
ų
Cell a
10.7834
Å
Cell b
10.7834
Å
Cell c
10.7834
Å
α angle
89.95
°
β angle
89.95
°
γ angle
89.95
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TiCu12Sb3S16
Ti
2.00 · 3.1%
Cu
24.00 · 37.5%
Sb
6.00 · 9.4%
S
32.00 · 50.0%
Energy & Stability
Energy above hull
0.0032
eV/atom
Formation energy
-0.6399
eV/atom
Corrected total energy
-313.3915
eV
Raw total energy
-292.1608
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.3315
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C12D16_2_spg161
Decomposition
TiS3 TiCu13Sb3S16 Sb2S3 CuS
Computed at
2025-04-02 22:15:36
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: agm008937573).
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 agm008937573
data_agm008937573
_cell_length_a 10.78341
_cell_length_b 10.78341
_cell_length_c 10.78341
_cell_angle_alpha 89.95315
_cell_angle_beta 89.95315
_cell_angle_gamma 89.95315
_cell_volume 1253.91523
_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
Ti1 Ti 0.50261 0.50261 0.50261 1.00000
Ti2 Ti 0.00261 0.00261 0.00261 1.00000
Cu1 Cu 0.50116 0.75847 0.50094 1.00000
Cu2 Cu 0.50059 0.50034 0.24796 1.00000
Cu3 Cu 0.75847 0.50094 0.50116 1.00000
Cu4 Cu 0.50094 0.50116 0.75847 1.00000
Cu5 Cu 0.24796 0.50059 0.50034 1.00000
Cu6 Cu 0.50034 0.24796 0.50059 1.00000
Cu7 Cu 0.00116 0.00094 0.25847 1.00000
Cu8 Cu 0.00059 0.74796 0.00034 1.00000
Cu9 Cu 0.25847 0.00116 0.00094 1.00000
Cu10 Cu 0.00094 0.25847 0.00116 1.00000
Cu11 Cu 0.74796 0.00034 0.00059 1.00000
Cu12 Cu 0.00034 0.00059 0.74796 1.00000
Cu13 Cu 0.99554 0.74455 0.50176 1.00000
Cu14 Cu 0.49554 0.00176 0.24455 1.00000
Cu15 Cu 0.74455 0.50176 0.99554 1.00000
Cu16 Cu 0.50176 0.99554 0.74455 1.00000
Cu17 Cu 0.24455 0.49554 0.00176 1.00000
Cu18 Cu 0.00176 0.24455 0.49554 1.00000
Cu19 Cu 0.75075 0.75051 0.24890 1.00000
Cu20 Cu 0.24890 0.75075 0.75051 1.00000
Cu21 Cu 0.75051 0.24890 0.75075 1.00000
Cu22 Cu 0.25075 0.74890 0.25051 1.00000
Cu23 Cu 0.74890 0.25051 0.25075 1.00000
Cu24 Cu 0.25051 0.25075 0.74890 1.00000
Sb1 Sb 0.50133 0.74633 0.99792 1.00000
Sb2 Sb 0.00133 0.49792 0.24633 1.00000
Sb3 Sb 0.74633 0.99792 0.50133 1.00000
Sb4 Sb 0.99792 0.50133 0.74633 1.00000
Sb5 Sb 0.24633 0.00133 0.49792 1.00000
Sb6 Sb 0.49792 0.24633 0.00133 1.00000
S1 S 0.62956 0.88020 0.13226 1.00000
S2 S 0.86623 0.63023 0.11760 1.00000
S3 S 0.87984 0.86666 0.37017 1.00000
S4 S 0.37017 0.87984 0.86666 1.00000
S5 S 0.13226 0.62956 0.88020 1.00000
S6 S 0.11760 0.86623 0.63023 1.00000
S7 S 0.63023 0.11760 0.86623 1.00000
S8 S 0.86666 0.37017 0.87984 1.00000
S9 S 0.88020 0.13226 0.62956 1.00000
S10 S 0.36579 0.12590 0.13328 1.00000
S11 S 0.13328 0.36579 0.12590 1.00000
S12 S 0.12590 0.13328 0.36579 1.00000
S13 S 0.12956 0.63226 0.38020 1.00000
S14 S 0.36623 0.61760 0.13023 1.00000
S15 S 0.37984 0.87017 0.36666 1.00000
S16 S 0.87017 0.36666 0.37984 1.00000
S17 S 0.63226 0.38020 0.12956 1.00000
S18 S 0.61760 0.13023 0.36623 1.00000
S19 S 0.13023 0.36623 0.61760 1.00000
S20 S 0.36666 0.37984 0.87017 1.00000
S21 S 0.38020 0.12956 0.63226 1.00000
S22 S 0.86579 0.63328 0.62590 1.00000
S23 S 0.63328 0.62590 0.86579 1.00000
S24 S 0.62590 0.86579 0.63328 1.00000
S25 S 0.62521 0.62424 0.37720 1.00000
S26 S 0.37720 0.62521 0.62424 1.00000
S27 S 0.62424 0.37720 0.62521 1.00000
S28 S 0.38073 0.38073 0.38073 1.00000
S29 S 0.12521 0.87720 0.12424 1.00000
S30 S 0.87720 0.12424 0.12521 1.00000
S31 S 0.12424 0.12521 0.87720 1.00000
S32 S 0.88073 0.88073 0.88073 1.00000
