CaTh(SnS2)3
Alexandria ALEXAlex-ID: agm071439986 · Space group: P4_332 (#212)
Basic Information
Formula
CaTh(SnS2)3
Alex-ID
agm071439986
Elements
4
Sites
44
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,542.34
ų
Cell a
11.5539
Å
Cell b
11.5539
Å
Cell c
11.5539
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CaTh(SnS2)3
Ca
4.00 · 9.1%
Th
4.00 · 9.1%
Sn
12.00 · 27.3%
S
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0653
eV/atom
Formation energy
-1.4817
eV/atom
Corrected total energy
-249.9861
eV
Raw total energy
-234.0630
eV
Electronic Structure
Indirect band gap
2.4110
eV
Direct band gap
2.4364
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D6_57_spg198
Decomposition
ThS2 CaS SnS
Computed at
2024-09-10 14:56:03.209215
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: agm071439986).
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 agm071439986
data_agm071439986
_cell_length_a 11.55385
_cell_length_b 11.55385
_cell_length_c 11.55385
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1542.34154
_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
Ca1 Ca 0.62500 0.62500 0.62500 1.00000
Ca2 Ca 0.87500 0.37500 0.12500 1.00000
Ca3 Ca 0.37500 0.12500 0.87500 1.00000
Ca4 Ca 0.12500 0.87500 0.37500 1.00000
Th1 Th 0.12500 0.12500 0.12500 1.00000
Th2 Th 0.37500 0.87500 0.62500 1.00000
Th3 Th 0.87500 0.62500 0.37500 1.00000
Th4 Th 0.62500 0.37500 0.87500 1.00000
Sn1 Sn 0.12500 0.62809 0.62191 1.00000
Sn2 Sn 0.37500 0.37191 0.12191 1.00000
Sn3 Sn 0.87500 0.12809 0.87809 1.00000
Sn4 Sn 0.62500 0.87191 0.37809 1.00000
Sn5 Sn 0.62191 0.12500 0.62809 1.00000
Sn6 Sn 0.12191 0.37500 0.37191 1.00000
Sn7 Sn 0.87809 0.87500 0.12809 1.00000
Sn8 Sn 0.37809 0.62500 0.87191 1.00000
Sn9 Sn 0.62809 0.62191 0.12500 1.00000
Sn10 Sn 0.37191 0.12191 0.37500 1.00000
Sn11 Sn 0.12809 0.87809 0.87500 1.00000
Sn12 Sn 0.87191 0.37809 0.62500 1.00000
S1 S 0.13380 0.85307 0.62114 1.00000
S2 S 0.36620 0.14693 0.12114 1.00000
S3 S 0.86620 0.35307 0.87886 1.00000
S4 S 0.63380 0.64693 0.37886 1.00000
S5 S 0.62114 0.13380 0.85307 1.00000
S6 S 0.12114 0.36620 0.14693 1.00000
S7 S 0.87886 0.86620 0.35307 1.00000
S8 S 0.37886 0.63380 0.64693 1.00000
S9 S 0.85307 0.62114 0.13380 1.00000
S10 S 0.14693 0.12114 0.36620 1.00000
S11 S 0.35307 0.87886 0.86620 1.00000
S12 S 0.64693 0.37886 0.63380 1.00000
S13 S 0.10307 0.88380 0.12886 1.00000
S14 S 0.39693 0.11620 0.62886 1.00000
S15 S 0.60307 0.61620 0.87114 1.00000
S16 S 0.89693 0.38380 0.37114 1.00000
S17 S 0.38380 0.37114 0.89693 1.00000
S18 S 0.61620 0.87114 0.60307 1.00000
S19 S 0.11620 0.62886 0.39693 1.00000
S20 S 0.88380 0.12886 0.10307 1.00000
S21 S 0.87114 0.60307 0.61620 1.00000
S22 S 0.37114 0.89693 0.38380 1.00000
S23 S 0.12886 0.10307 0.88380 1.00000
S24 S 0.62886 0.39693 0.11620 1.00000
