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Mo3S4

Alexandria ALEX

Alex-ID: agm005286933 · Space group: C2/m (#12)

Basic Information

Formula
Mo3S4
Alex-ID
agm005286933
Elements
2
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.85
ų
Cell a
3.1794
Å
Cell b
8.0272
Å
Cell c
12.6059
Å
α angle
91.80
°
β angle
90.00
°
γ angle
126.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo3S4
Mo
6.00 · 42.9%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3001
eV/atom
Formation energy
-0.8287
eV/atom
Corrected total energy
-109.6077
eV
Raw total energy
-104.3000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
9.9892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_382_spg12

Decomposition

MoS2 Mo

Computed at

2023-05-06 23:47:29.817499

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: agm005286933).

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 agm005286933
data_agm005286933
_cell_length_a     3.17944
_cell_length_b     8.02718
_cell_length_c     12.60591
_cell_angle_alpha  91.79658
_cell_angle_beta   89.99528
_cell_angle_gamma  126.37244
_cell_volume       258.85178
_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
  Mo1 Mo 0.39770 0.09894 0.23917 1.00000
  Mo2 Mo 0.26807 0.67803 0.98289 1.00000
  Mo3 Mo 0.91216 0.10842 0.42789 1.00000
  Mo4 Mo 0.60230 0.90106 0.76083 1.00000
  Mo5 Mo 0.73193 0.32197 0.01711 1.00000
  Mo6 Mo 0.08784 0.89158 0.57211 1.00000
  S1 S 0.74269 0.66093 0.83018 1.00000
  S2 S 0.99276 0.82784 0.10503 1.00000
  S3 S 0.19764 0.63090 0.61246 1.00000
  S4 S 0.25731 0.33907 0.16982 1.00000
  S5 S 0.00724 0.17216 0.89497 1.00000
  S6 S 0.80236 0.36910 0.38754 1.00000
  S7 S 0.00093 0.16735 0.62157 1.00000
  S8 S 0.99907 0.83265 0.37843 1.00000
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