Tl3Ga13S21
Alexandria ALEXAlex-ID: agm008076239 · Space group: Cm (#8)
Basic Information
Formula
Tl3Ga13S21
Alex-ID
agm008076239
Elements
3
Sites
74
Space group
Cm (#8)
Crystal system
monoclinic
Volume
1,788.26
ų
Cell a
14.8873
Å
Cell b
14.8873
Å
Cell c
9.4617
Å
α angle
78.32
°
β angle
78.32
°
γ angle
61.33
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tl3Ga13S21
Tl
6.00 · 8.1%
Ga
26.00 · 35.1%
S
42.00 · 56.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.0514
eV/atom
Corrected total energy
-344.1719
eV
Raw total energy
-316.3066
eV
Electronic Structure
Indirect band gap
2.5641
eV
Direct band gap
2.5642
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0013
μB
Additional Information
Prototype ID
A3B13C21_0_spg8
Decomposition
Tl3Ga13S21
Computed at
2024-09-25 15:09:41.253200
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: agm008076239).
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 agm008076239
data_agm008076239
_cell_length_a 14.88728
_cell_length_b 14.88728
_cell_length_c 9.46172
_cell_angle_alpha 78.32383
_cell_angle_beta 78.32383
_cell_angle_gamma 61.32999
_cell_volume 1788.26244
_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
Tl1 Tl 0.17622 0.17622 0.41750 1.00000
Tl2 Tl 0.10691 0.10691 0.96569 1.00000
Tl3 Tl 0.55408 0.55408 0.72682 1.00000
Tl4 Tl 0.41522 0.41522 0.37176 1.00000
Tl5 Tl 0.83219 0.83219 0.62407 1.00000
Tl6 Tl 0.87912 0.87912 0.07014 1.00000
Ga1 Ga 0.82075 0.35695 0.30119 1.00000
Ga2 Ga 0.35695 0.82075 0.30119 1.00000
Ga3 Ga 0.77683 0.28365 0.96598 1.00000
Ga4 Ga 0.28365 0.77683 0.96598 1.00000
Ga5 Ga 0.79144 0.53271 0.94819 1.00000
Ga6 Ga 0.53271 0.79144 0.94819 1.00000
Ga7 Ga 0.13959 0.89724 0.63053 1.00000
Ga8 Ga 0.89724 0.13959 0.63053 1.00000
Ga9 Ga 0.84879 0.59505 0.28414 1.00000
Ga10 Ga 0.59505 0.84879 0.28414 1.00000
Ga11 Ga 0.59392 0.59392 0.28661 1.00000
Ga12 Ga 0.39991 0.90084 0.63335 1.00000
Ga13 Ga 0.90084 0.39991 0.63335 1.00000
Ga14 Ga 0.51696 0.05269 0.96243 1.00000
Ga15 Ga 0.05269 0.51696 0.96243 1.00000
Ga16 Ga 0.28573 0.28573 0.95677 1.00000
Ga17 Ga 0.09648 0.84578 0.28401 1.00000
Ga18 Ga 0.84578 0.09648 0.28401 1.00000
Ga19 Ga 0.58605 0.09351 0.29532 1.00000
Ga20 Ga 0.09351 0.58605 0.29532 1.00000
Ga21 Ga 0.65284 0.15072 0.62910 1.00000
Ga22 Ga 0.15072 0.65284 0.62910 1.00000
Ga23 Ga 0.40103 0.14700 0.61951 1.00000
Ga24 Ga 0.14700 0.40103 0.61951 1.00000
Ga25 Ga 0.54007 0.29029 0.93524 1.00000
Ga26 Ga 0.29029 0.54007 0.93524 1.00000
S1 S 0.04850 0.80775 0.70935 1.00000
S2 S 0.80775 0.04850 0.70935 1.00000
S3 S 0.35022 0.11708 0.04475 1.00000
S4 S 0.11708 0.35022 0.04475 1.00000
S5 S 0.61512 0.61512 0.03378 1.00000
S6 S 0.91950 0.42067 0.37210 1.00000
S7 S 0.42067 0.91950 0.37210 1.00000
S8 S 0.86215 0.36158 0.04685 1.00000
S9 S 0.36158 0.86215 0.04685 1.00000
S10 S 0.55380 0.31078 0.68975 1.00000
S11 S 0.31078 0.55380 0.68975 1.00000
S12 S 0.30361 0.80895 0.70834 1.00000
S13 S 0.80895 0.30361 0.70834 1.00000
S14 S 0.79479 0.55661 0.70629 1.00000
S15 S 0.55661 0.79479 0.70629 1.00000
S16 S 0.67383 0.67383 0.36999 1.00000
S17 S 0.30218 0.06356 0.68965 1.00000
S18 S 0.06356 0.30218 0.68965 1.00000
S19 S 0.06249 0.06249 0.68129 1.00000
S20 S 0.61345 0.11558 0.03714 1.00000
S21 S 0.11558 0.61345 0.03714 1.00000
S22 S 0.87224 0.61144 0.02926 1.00000
S23 S 0.61144 0.87224 0.02926 1.00000
S24 S 0.11481 0.87383 0.03877 1.00000
S25 S 0.87383 0.11481 0.03877 1.00000
S26 S 0.31109 0.31109 0.70113 1.00000
S27 S 0.05263 0.56072 0.70965 1.00000
S28 S 0.56072 0.05263 0.70965 1.00000
S29 S 0.17186 0.67040 0.37063 1.00000
S30 S 0.67040 0.17186 0.37063 1.00000
S31 S 0.60584 0.37325 0.02491 1.00000
S32 S 0.37325 0.60584 0.02491 1.00000
S33 S 0.36604 0.36604 0.03757 1.00000
S34 S 0.65520 0.42920 0.38786 1.00000
S35 S 0.42920 0.65520 0.38786 1.00000
S36 S 0.92068 0.68030 0.35007 1.00000
S37 S 0.68030 0.92068 0.35007 1.00000
S38 S 0.18068 0.91712 0.37257 1.00000
S39 S 0.91712 0.18068 0.37257 1.00000
S40 S 0.41966 0.18911 0.37503 1.00000
S41 S 0.18911 0.41966 0.37503 1.00000
S42 S 0.92256 0.92256 0.35259 1.00000
