Cs4Tc6S13
Alexandria ALEXAlex-ID: agm005257101 · Space group: C2/c (#15)
Basic Information
Formula
Cs4Tc6S13
Alex-ID
agm005257101
Elements
3
Sites
46
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,212.05
ų
Cell a
10.0517
Å
Cell b
10.0517
Å
Cell c
13.9171
Å
α angle
84.59
°
β angle
84.59
°
γ angle
118.71
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs4Tc6S13
Cs
8.00 · 17.4%
Tc
12.00 · 26.1%
S
26.00 · 56.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.2018
eV/atom
Corrected total energy
-293.8392
eV
Raw total energy
-276.5893
eV
Electronic Structure
Indirect band gap
0.9463
eV
Direct band gap
0.9473
eV
DOS at Fermi level
-0.2319
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A4B6C13_8_spg15
Decomposition
Cs4Tc6S13
Computed at
2022-12-14 18:50:56.902806
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: agm005257101).
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 agm005257101
data_agm005257101
_cell_length_a 10.05174
_cell_length_b 10.05174
_cell_length_c 13.91709
_cell_angle_alpha 84.59061
_cell_angle_beta 84.59061
_cell_angle_gamma 118.70595
_cell_volume 1212.05274
_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 0.33518 0.07934 0.09001 1.00000
Cs2 Cs 0.07934 0.33518 0.59001 1.00000
Cs3 Cs 0.92066 0.66482 0.40999 1.00000
Cs4 Cs 0.27388 0.31498 0.28766 1.00000
Cs5 Cs 0.68502 0.72612 0.21234 1.00000
Cs6 Cs 0.66482 0.92066 0.90999 1.00000
Cs7 Cs 0.31498 0.27388 0.78766 1.00000
Cs8 Cs 0.72612 0.68502 0.71234 1.00000
Tc1 Tc 0.31128 0.99483 0.52070 1.00000
Tc2 Tc 0.99483 0.31128 0.02070 1.00000
Tc3 Tc 0.15293 0.56413 0.89122 1.00000
Tc4 Tc 0.14882 0.57877 0.07901 1.00000
Tc5 Tc 0.84707 0.43587 0.10878 1.00000
Tc6 Tc 0.85118 0.42123 0.92099 1.00000
Tc7 Tc 0.68872 0.00517 0.47930 1.00000
Tc8 Tc 0.43587 0.84707 0.60878 1.00000
Tc9 Tc 0.00517 0.68872 0.97930 1.00000
Tc10 Tc 0.57877 0.14882 0.57901 1.00000
Tc11 Tc 0.42123 0.85118 0.42099 1.00000
Tc12 Tc 0.56413 0.15293 0.39122 1.00000
S1 S 0.27256 0.45774 0.99393 1.00000
S2 S 0.00984 0.65878 0.80977 1.00000
S3 S 0.35879 0.64121 0.75000 1.00000
S4 S 0.72744 0.54226 0.00607 1.00000
S5 S 0.00498 0.68739 0.15182 1.00000
S6 S 0.64121 0.35879 0.25000 1.00000
S7 S 0.65878 0.00984 0.30977 1.00000
S8 S 0.80107 0.28021 0.45241 1.00000
S9 S 0.19893 0.71979 0.54759 1.00000
S10 S 0.28516 0.64411 0.32588 1.00000
S11 S 0.97622 0.04716 0.06054 1.00000
S12 S 0.54226 0.72744 0.50607 1.00000
S13 S 0.99016 0.34122 0.19023 1.00000
S14 S 0.02378 0.95284 0.93946 1.00000
S15 S 0.99502 0.31261 0.84818 1.00000
S16 S 0.64411 0.28516 0.82588 1.00000
S17 S 0.68739 0.00498 0.65182 1.00000
S18 S 0.95284 0.02378 0.43946 1.00000
S19 S 0.34122 0.99016 0.69023 1.00000
S20 S 0.71979 0.19893 0.04759 1.00000
S21 S 0.45774 0.27256 0.49393 1.00000
S22 S 0.04716 0.97622 0.56054 1.00000
S23 S 0.28021 0.80107 0.95241 1.00000
S24 S 0.71484 0.35589 0.67412 1.00000
S25 S 0.31261 0.99502 0.34818 1.00000
S26 S 0.35589 0.71484 0.17412 1.00000
