La12Sn5S28
Alexandria ALEXAlex-ID: agm006235657 · Space group: P1 (#1)
Basic Information
Formula
La12Sn5S28
Alex-ID
agm006235657
Elements
3
Sites
45
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,133.18
ų
Cell a
10.3517
Å
Cell b
12.0095
Å
Cell c
12.0202
Å
α angle
61.14
°
β angle
64.50
°
γ angle
64.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
La12Sn5S28
La
12.00 · 26.7%
Sn
5.00 · 11.1%
S
28.00 · 62.2%
Energy & Stability
Energy above hull
0.0104
eV/atom
Formation energy
-2.0105
eV/atom
Corrected total energy
-285.1834
eV
Raw total energy
-266.6065
eV
Electronic Structure
Indirect band gap
1.5362
eV
Direct band gap
1.5771
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A5B12C28_0_spg1
Decomposition
La2SnS5 La2S3
Computed at
2024-10-20 22:23:41
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: agm006235657).
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 agm006235657
data_agm006235657
_cell_length_a 10.35169
_cell_length_b 12.00945
_cell_length_c 12.02019
_cell_angle_alpha 61.13869
_cell_angle_beta 64.49947
_cell_angle_gamma 64.47107
_cell_volume 1133.17633
_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
La1 La 0.13101 0.24406 0.99216 1.00000
La2 La 0.13270 0.75749 0.45682 1.00000
La3 La 0.21812 0.47765 0.17378 1.00000
La4 La 0.23060 0.94116 0.69078 1.00000
La5 La 0.63337 0.19832 0.94016 1.00000
La6 La 0.65162 0.71328 0.41523 1.00000
La7 La 0.86968 0.77456 0.00918 1.00000
La8 La 0.85926 0.28657 0.49026 1.00000
La9 La 0.77745 0.58467 0.78340 1.00000
La10 La 0.78152 0.05209 0.29304 1.00000
La11 La 0.34335 0.81940 0.05312 1.00000
La12 La 0.36736 0.32715 0.53026 1.00000
Sn1 Sn 0.66382 0.51345 0.15447 1.00000
Sn2 Sn 0.66874 0.01094 0.65498 1.00000
Sn3 Sn 0.33157 0.58832 0.73822 1.00000
Sn4 Sn 0.33776 0.09175 0.24508 1.00000
Sn5 Sn 0.00122 0.23985 0.76041 1.00000
S1 S 0.84643 0.24859 0.99673 1.00000
S2 S 0.83642 0.76134 0.50541 1.00000
S3 S 0.26668 0.57529 0.32021 1.00000
S4 S 0.24470 0.07967 0.82952 1.00000
S5 S 0.89781 0.54621 0.29064 1.00000
S6 S 0.90712 0.04938 0.79791 1.00000
S7 S 0.16783 0.74478 0.98207 1.00000
S8 S 0.14482 0.23352 0.52695 1.00000
S9 S 0.76209 0.40408 0.69250 1.00000
S10 S 0.72709 0.93011 0.17389 1.00000
S11 S 0.09732 0.42754 0.71703 1.00000
S12 S 0.09941 0.96203 0.20665 1.00000
S13 S 0.41897 0.05574 0.03868 1.00000
S14 S 0.42704 0.55481 0.53082 1.00000
S15 S 0.09695 0.25806 0.24001 1.00000
S16 S 0.08807 0.74668 0.72576 1.00000
S17 S 0.47911 0.22994 0.20733 1.00000
S18 S 0.49453 0.71162 0.69370 1.00000
S19 S 0.57287 0.71850 0.19125 1.00000
S20 S 0.57487 0.21873 0.69072 1.00000
S21 S 0.90838 0.52010 0.99518 1.00000
S22 S 0.90999 0.02354 0.49608 1.00000
S23 S 0.51929 0.55219 0.01870 1.00000
S24 S 0.51275 0.04939 0.52912 1.00000
S25 S 0.66036 0.82443 0.85741 1.00000
S26 S 0.67407 0.31043 0.34133 1.00000
S27 S 0.33233 0.39685 0.93611 1.00000
S28 S 0.33356 0.89576 0.43696 1.00000
