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Mo3SCl7

Alexandria ALEX

Alex-ID: agm005961332 · Space group: Cm (#8)

Basic Information

Formula
Mo3SCl7
Alex-ID
agm005961332
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
268.89
ų
Cell a
6.6228
Å
Cell b
6.7267
Å
Cell c
7.6856
Å
α angle
78.73
°
β angle
64.48
°
γ angle
60.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo3SCl7
Mo
3.00 · 27.3%
S
1.00 · 9.1%
Cl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3340
eV/atom
Corrected total energy
-60.0718
eV
Raw total energy
-59.4083
eV

Electronic Structure

Indirect band gap
0.3186
eV
Direct band gap
0.3394
eV
DOS at Fermi level
-0.1527
Total magnetisation
1.0697
μB

Additional Information

Prototype ID

AB3C7_240_spg8

Decomposition

Mo3SCl7

Computed at

2023-08-12 21:57:31.545950

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: agm005961332).

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 agm005961332
data_agm005961332
_cell_length_a     6.62282
_cell_length_b     6.72668
_cell_length_c     7.68558
_cell_angle_alpha  78.72901
_cell_angle_beta   64.47789
_cell_angle_gamma  60.50945
_cell_volume       268.88589
_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 0.03916 0.30440 0.61727 1.00000
  Mo2 Mo 0.63378 0.72487 0.61174 1.00000
  Mo3 Mo 0.02961 0.72487 0.61174 1.00000
  S1 S 0.77386 0.58786 0.86442 1.00000
  Cl1 Cl 0.32794 0.91642 0.42769 1.00000
  Cl2 Cl 0.30844 0.58593 0.79720 1.00000
  Cl3 Cl 0.85519 0.91805 0.37157 1.00000
  Cl4 Cl 0.30785 0.08599 0.80537 1.00000
  Cl5 Cl 0.80079 0.08599 0.80537 1.00000
  Cl6 Cl 0.33745 0.42409 0.37821 1.00000
  Cl7 Cl 0.86025 0.42409 0.37821 1.00000
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