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Sn(Mo3S4)2

Alexandria ALEX

Alex-ID: agm005255754 · Space group: P-1 (#2)

Basic Information

Formula
Sn(Mo3S4)2
Alex-ID
agm005255754
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
279.82
ų
Cell a
6.0436
Å
Cell b
6.9650
Å
Cell c
7.8355
Å
α angle
116.66
°
β angle
103.84
°
γ angle
94.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn(Mo3S4)2
Sn
1.00 · 6.7%
Mo
6.00 · 40.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.5381
eV/atom
Formation energy
-0.5154
eV/atom
Corrected total energy
-109.7395
eV
Raw total energy
-104.4318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0710
eV
DOS at Fermi level
7.2606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_152_spg2

Decomposition

MoS2 Sn Mo

Computed at

2023-05-07 00:41:19.912582

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: agm005255754).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005255754
data_agm005255754
_cell_length_a     6.04358
_cell_length_b     6.96495
_cell_length_c     7.83548
_cell_angle_alpha  116.66063
_cell_angle_beta   103.83784
_cell_angle_gamma  94.29520
_cell_volume       279.81855
_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
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.53227 0.70700 0.95914 1.00000
  Mo2 Mo 0.03205 0.58365 0.68126 1.00000
  Mo3 Mo 0.20120 0.64148 0.13109 1.00000
  Mo4 Mo 0.46773 0.29300 0.04086 1.00000
  Mo5 Mo 0.96795 0.41635 0.31874 1.00000
  Mo6 Mo 0.79880 0.35852 0.86891 1.00000
  S1 S 0.33624 0.89296 0.79169 1.00000
  S2 S 0.63546 0.50240 0.66405 1.00000
  S3 S 0.66534 0.00386 0.58212 1.00000
  S4 S 0.66376 0.10704 0.20831 1.00000
  S5 S 0.36454 0.49760 0.33595 1.00000
  S6 S 0.33466 0.99614 0.41788 1.00000
  S7 S 0.82511 0.65421 0.20068 1.00000
  S8 S 0.17489 0.34579 0.79932 1.00000
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