Tl12S5I3
Alexandria ALEXAlex-ID: agm001255804 · Space group: Ia-3d (#230)
Basic Information
Formula
Tl12S5I3
Alex-ID
agm001255804
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
3,293.02
ų
Cell a
16.2333
Å
Cell b
16.2333
Å
Cell c
16.2333
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tl12S5I3
I
12.00 · 15.0%
S
20.00 · 25.0%
Tl
48.00 · 60.0%
Energy & Stability
Energy above hull
0.1375
eV/atom
Formation energy
-0.4617
eV/atom
Corrected total energy
-251.6655
eV
Raw total energy
-238.3963
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.8985
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B5C12_37_spg230
Decomposition
Tl2S Tl6SI4 Tl2S5
Computed at
2021-07-07 20:08:37.508792
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: agm001255804).
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 agm001255804
data_agm001255804
_cell_length_a 16.23325
_cell_length_b 16.23325
_cell_length_c 16.23325
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 3293.02306
_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
I1 I 0.75000 0.37500 0.12500 1.00000
I2 I 0.87500 0.75000 0.12500 1.00000
I3 I 0.37500 0.75000 0.62500 1.00000
I4 I 0.25000 0.12500 0.37500 1.00000
I5 I 0.87500 0.12500 0.25000 1.00000
I6 I 0.37500 0.62500 0.25000 1.00000
I7 I 0.62500 0.37500 0.75000 1.00000
I8 I 0.12500 0.87500 0.75000 1.00000
I9 I 0.75000 0.87500 0.62500 1.00000
I10 I 0.62500 0.25000 0.37500 1.00000
I11 I 0.12500 0.25000 0.87500 1.00000
I12 I 0.25000 0.62500 0.87500 1.00000
S1 S 0.12500 0.37500 0.25000 1.00000
S2 S 0.00000 0.50000 0.00000 1.00000
S3 S 0.00000 0.00000 0.00000 1.00000
S4 S 0.37500 0.25000 0.12500 1.00000
S5 S 0.50000 0.00000 0.50000 1.00000
S6 S 0.50000 0.50000 0.00000 1.00000
S7 S 0.12500 0.75000 0.37500 1.00000
S8 S 0.75000 0.12500 0.87500 1.00000
S9 S 0.75000 0.62500 0.37500 1.00000
S10 S 0.37500 0.12500 0.75000 1.00000
S11 S 0.62500 0.87500 0.25000 1.00000
S12 S 0.50000 0.50000 0.50000 1.00000
S13 S 0.50000 0.00000 0.00000 1.00000
S14 S 0.00000 0.00000 0.50000 1.00000
S15 S 0.25000 0.37500 0.62500 1.00000
S16 S 0.25000 0.87500 0.12500 1.00000
S17 S 0.00000 0.50000 0.50000 1.00000
S18 S 0.87500 0.25000 0.62500 1.00000
S19 S 0.62500 0.75000 0.87500 1.00000
S20 S 0.87500 0.62500 0.75000 1.00000
Tl1 Tl 0.71004 0.12701 0.03466 1.00000
Tl2 Tl 0.32463 0.53466 0.40765 1.00000
Tl3 Tl 0.96534 0.37299 0.28996 1.00000
Tl4 Tl 0.53466 0.21004 0.12701 1.00000
Tl5 Tl 0.58302 0.71004 0.67537 1.00000
Tl6 Tl 0.96534 0.59235 0.17537 1.00000
Tl7 Tl 0.32463 0.78996 0.41698 1.00000
Tl8 Tl 0.09235 0.91698 0.12701 1.00000
Tl9 Tl 0.59235 0.96534 0.67537 1.00000
Tl10 Tl 0.71004 0.58302 0.17537 1.00000
Tl11 Tl 0.78996 0.46534 0.37299 1.00000
Tl12 Tl 0.82463 0.90765 0.03466 1.00000
Tl13 Tl 0.12701 0.71004 0.53466 1.00000
Tl14 Tl 0.37299 0.40765 0.08302 1.00000
Tl15 Tl 0.08302 0.90765 0.37299 1.00000
Tl16 Tl 0.41698 0.12701 0.59235 1.00000
Tl17 Tl 0.08302 0.17537 0.21004 1.00000
Tl18 Tl 0.46534 0.67537 0.09235 1.00000
Tl19 Tl 0.82463 0.91698 0.28996 1.00000
Tl20 Tl 0.12701 0.41698 0.09235 1.00000
Tl21 Tl 0.37299 0.96534 0.78996 1.00000
Tl22 Tl 0.59235 0.62701 0.41698 1.00000
Tl23 Tl 0.90765 0.82463 0.53466 1.00000
Tl24 Tl 0.78996 0.32463 0.91698 1.00000
Tl25 Tl 0.40765 0.37299 0.58302 1.00000
Tl26 Tl 0.09235 0.17537 0.46534 1.00000
Tl27 Tl 0.21004 0.67537 0.08302 1.00000
Tl28 Tl 0.17537 0.08302 0.71004 1.00000
Tl29 Tl 0.62701 0.03466 0.21004 1.00000
Tl30 Tl 0.87299 0.58302 0.90765 1.00000
Tl31 Tl 0.53466 0.32463 0.90765 1.00000
Tl32 Tl 0.58302 0.87299 0.40765 1.00000
Tl33 Tl 0.91698 0.82463 0.78996 1.00000
Tl34 Tl 0.91698 0.09235 0.62701 1.00000
Tl35 Tl 0.87299 0.28996 0.46534 1.00000
Tl36 Tl 0.17537 0.09235 0.96534 1.00000
Tl37 Tl 0.62701 0.59235 0.91698 1.00000
Tl38 Tl 0.40765 0.03466 0.32463 1.00000
Tl39 Tl 0.28996 0.41698 0.82463 1.00000
Tl40 Tl 0.21004 0.53466 0.62701 1.00000
Tl41 Tl 0.90765 0.08302 0.87299 1.00000
Tl42 Tl 0.67537 0.21004 0.58302 1.00000
Tl43 Tl 0.46534 0.78996 0.87299 1.00000
Tl44 Tl 0.03466 0.40765 0.82463 1.00000
Tl45 Tl 0.41698 0.28996 0.32463 1.00000
Tl46 Tl 0.03466 0.62701 0.71004 1.00000
Tl47 Tl 0.67537 0.46534 0.59235 1.00000
Tl48 Tl 0.28996 0.87299 0.96534 1.00000
