K9TlS7
Alexandria ALEXAlex-ID: agm008299016 · Space group: P2_1/c (#14)
Basic Information
Formula
K9TlS7
Alex-ID
agm008299016
Elements
3
Sites
68
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,104.95
ų
Cell a
11.0319
Å
Cell b
7.9968
Å
Cell c
24.4467
Å
α angle
90.00
°
β angle
102.58
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K9TlS7
K
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
-1.2404
eV/atom
Corrected total energy
-249.0614
eV
Raw total energy
-230.4845
eV
Electronic Structure
Indirect band gap
1.7123
eV
Direct band gap
1.7335
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.1964
μB
Additional Information
Prototype ID
AB7C9_0_spg14
Decomposition
K9TlS7
Computed at
2025-02-22 09:58:23
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: agm008299016).
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 agm008299016
data_agm008299016
_cell_length_a 11.03192
_cell_length_b 7.99680
_cell_length_c 24.44669
_cell_angle_alpha 90.00000
_cell_angle_beta 102.57505
_cell_angle_gamma 90.00000
_cell_volume 2104.95286
_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
K1 K 0.78887 0.40961 0.30093 1.00000
K2 K 0.78887 0.09039 0.80093 1.00000
K3 K 0.66938 0.03931 0.06458 1.00000
K4 K 0.38311 0.63975 0.04737 1.00000
K5 K 0.66938 0.46069 0.56458 1.00000
K6 K 0.13992 0.09379 0.03951 1.00000
K7 K 0.23583 0.08299 0.78363 1.00000
K8 K 0.26542 0.44944 0.90820 1.00000
K9 K 0.21113 0.90961 0.19907 1.00000
K10 K 0.13992 0.40621 0.53951 1.00000
K11 K 0.38311 0.86025 0.54737 1.00000
K12 K 0.92677 0.44456 0.92180 1.00000
K13 K 0.48430 0.55795 0.22582 1.00000
K14 K 0.86008 0.59379 0.46049 1.00000
K15 K 0.07323 0.94456 0.57820 1.00000
K16 K 0.95724 0.24941 0.16545 1.00000
K17 K 0.51570 0.05795 0.27418 1.00000
K18 K 0.33062 0.96069 0.93542 1.00000
K19 K 0.23583 0.41701 0.28363 1.00000
K20 K 0.73458 0.55056 0.09180 1.00000
K21 K 0.21113 0.59039 0.69907 1.00000
K22 K 0.95724 0.25059 0.66545 1.00000
K23 K 0.04276 0.74941 0.33455 1.00000
K24 K 0.61689 0.36025 0.95263 1.00000
K25 K 0.86008 0.90621 0.96049 1.00000
K26 K 0.48430 0.94205 0.72582 1.00000
K27 K 0.33062 0.53931 0.43542 1.00000
K28 K 0.04276 0.75059 0.83455 1.00000
K29 K 0.76417 0.91701 0.21637 1.00000
K30 K 0.61689 0.13975 0.45263 1.00000
K31 K 0.51570 0.44205 0.77418 1.00000
K32 K 0.76417 0.58299 0.71637 1.00000
K33 K 0.92677 0.05544 0.42180 1.00000
K34 K 0.26542 0.05056 0.40820 1.00000
K35 K 0.07323 0.55544 0.07820 1.00000
K36 K 0.73458 0.94944 0.59180 1.00000
Tl1 Tl 0.55541 0.81334 0.87221 1.00000
Tl2 Tl 0.55541 0.68666 0.37221 1.00000
Tl3 Tl 0.44459 0.18666 0.12779 1.00000
Tl4 Tl 0.44459 0.31334 0.62779 1.00000
S1 S 0.93640 0.85152 0.12989 1.00000
S2 S 0.93640 0.64848 0.62989 1.00000
S3 S 0.12442 0.73094 0.96974 1.00000
S4 S 0.06360 0.14848 0.87011 1.00000
S5 S 0.46973 0.86998 0.15032 1.00000
S6 S 0.25987 0.29856 0.16477 1.00000
S7 S 0.65980 0.29445 0.18017 1.00000
S8 S 0.58974 0.75389 0.47727 1.00000
S9 S 0.74013 0.79856 0.33523 1.00000
S10 S 0.02802 0.16081 0.30665 1.00000
S11 S 0.53027 0.36998 0.34968 1.00000
S12 S 0.34020 0.79445 0.31983 1.00000
S13 S 0.46973 0.63002 0.65032 1.00000
S14 S 0.41026 0.25389 0.02273 1.00000
S15 S 0.87558 0.26906 0.03026 1.00000
S16 S 0.34020 0.70555 0.81983 1.00000
S17 S 0.58974 0.74611 0.97727 1.00000
S18 S 0.74013 0.70144 0.83523 1.00000
S19 S 0.97198 0.83919 0.69335 1.00000
S20 S 0.41026 0.24611 0.52273 1.00000
S21 S 0.06360 0.35152 0.37011 1.00000
S22 S 0.87558 0.23094 0.53026 1.00000
S23 S 0.12442 0.76906 0.46974 1.00000
S24 S 0.02802 0.33919 0.80665 1.00000
S25 S 0.65980 0.20555 0.68017 1.00000
S26 S 0.97198 0.66081 0.19335 1.00000
S27 S 0.53027 0.13002 0.84968 1.00000
S28 S 0.25987 0.20144 0.66477 1.00000
