Cs9TlS7
Alexandria ALEXAlex-ID: agm008299145 · Space group: P2_1/c (#14)
Basic Information
Formula
Cs9TlS7
Alex-ID
agm008299145
Elements
3
Sites
68
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,715.21
ų
Cell a
11.9289
Å
Cell b
8.7851
Å
Cell c
26.5944
Å
α angle
90.00
°
β angle
103.03
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs9TlS7
Cs
36.00 · 52.9%
Tl
4.00 · 5.9%
S
28.00 · 41.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.2275
eV/atom
Corrected total energy
-239.3343
eV
Raw total energy
-220.7574
eV
Electronic Structure
Indirect band gap
1.5642
eV
Direct band gap
1.5891
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.5429
μB
Additional Information
Prototype ID
AB7C9_0_spg14
Decomposition
Cs9TlS7
Computed at
2025-01-08 19:47:14
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: agm008299145).
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 agm008299145
data_agm008299145
_cell_length_a 11.92889
_cell_length_b 8.78513
_cell_length_c 26.59445
_cell_angle_alpha 90.00000
_cell_angle_beta 103.03442
_cell_angle_gamma 90.00000
_cell_volume 2715.20599
_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 0.78886 0.41722 0.29836 1.00000
Cs2 Cs 0.78886 0.08278 0.79836 1.00000
Cs3 Cs 0.66695 0.03137 0.06436 1.00000
Cs4 Cs 0.38620 0.64569 0.04883 1.00000
Cs5 Cs 0.66695 0.46863 0.56436 1.00000
Cs6 Cs 0.14687 0.08587 0.04469 1.00000
Cs7 Cs 0.23943 0.07662 0.78254 1.00000
Cs8 Cs 0.27012 0.44893 0.91032 1.00000
Cs9 Cs 0.21114 0.91722 0.20164 1.00000
Cs10 Cs 0.14687 0.41413 0.54469 1.00000
Cs11 Cs 0.38620 0.85431 0.54883 1.00000
Cs12 Cs 0.92219 0.44268 0.92085 1.00000
Cs13 Cs 0.48814 0.58146 0.22347 1.00000
Cs14 Cs 0.85313 0.58587 0.45531 1.00000
Cs15 Cs 0.07781 0.94268 0.57915 1.00000
Cs16 Cs 0.95675 0.25082 0.16654 1.00000
Cs17 Cs 0.51186 0.08146 0.27653 1.00000
Cs18 Cs 0.33305 0.96863 0.93564 1.00000
Cs19 Cs 0.23943 0.42338 0.28254 1.00000
Cs20 Cs 0.72988 0.55107 0.08968 1.00000
Cs21 Cs 0.21114 0.58278 0.70164 1.00000
Cs22 Cs 0.95675 0.24918 0.66654 1.00000
Cs23 Cs 0.04325 0.75082 0.33346 1.00000
Cs24 Cs 0.61380 0.35431 0.95117 1.00000
Cs25 Cs 0.85313 0.91413 0.95531 1.00000
Cs26 Cs 0.48814 0.91854 0.72347 1.00000
Cs27 Cs 0.33305 0.53137 0.43564 1.00000
Cs28 Cs 0.04325 0.74918 0.83346 1.00000
Cs29 Cs 0.76057 0.92338 0.21746 1.00000
Cs30 Cs 0.61380 0.14569 0.45117 1.00000
Cs31 Cs 0.51186 0.41854 0.77653 1.00000
Cs32 Cs 0.76057 0.57662 0.71746 1.00000
Cs33 Cs 0.92219 0.05732 0.42085 1.00000
Cs34 Cs 0.27012 0.05107 0.41032 1.00000
Cs35 Cs 0.07781 0.55732 0.07915 1.00000
Cs36 Cs 0.72988 0.94893 0.58968 1.00000
Tl1 Tl 0.55217 0.80350 0.87085 1.00000
Tl2 Tl 0.55217 0.69650 0.37085 1.00000
Tl3 Tl 0.44783 0.19650 0.12915 1.00000
Tl4 Tl 0.44783 0.30350 0.62915 1.00000
S1 S 0.93520 0.84253 0.13308 1.00000
S2 S 0.93520 0.65747 0.63308 1.00000
S3 S 0.12357 0.72689 0.96764 1.00000
S4 S 0.06480 0.15747 0.86692 1.00000
S5 S 0.46135 0.90362 0.14779 1.00000
S6 S 0.27730 0.30015 0.16476 1.00000
S7 S 0.64960 0.29494 0.17773 1.00000
S8 S 0.58450 0.75653 0.46898 1.00000
S9 S 0.72270 0.80015 0.33524 1.00000
S10 S 0.03029 0.16718 0.30996 1.00000
S11 S 0.53865 0.40362 0.35221 1.00000
S12 S 0.35040 0.79494 0.32227 1.00000
S13 S 0.46135 0.59638 0.64779 1.00000
S14 S 0.41550 0.25653 0.03102 1.00000
S15 S 0.87643 0.27311 0.03236 1.00000
S16 S 0.35040 0.70506 0.82227 1.00000
S17 S 0.58450 0.74347 0.96898 1.00000
S18 S 0.72270 0.69985 0.83524 1.00000
S19 S 0.96971 0.83282 0.69004 1.00000
S20 S 0.41550 0.24347 0.53102 1.00000
S21 S 0.06480 0.34253 0.36692 1.00000
S22 S 0.87643 0.22689 0.53236 1.00000
S23 S 0.12357 0.77311 0.46764 1.00000
S24 S 0.03029 0.33282 0.80996 1.00000
S25 S 0.64960 0.20506 0.67773 1.00000
S26 S 0.96971 0.66718 0.19004 1.00000
S27 S 0.53865 0.09638 0.85221 1.00000
S28 S 0.27730 0.19985 0.66476 1.00000
