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Mo(SCl)2

Alexandria ALEX

Alex-ID: agm005851663 · Space group: C2/m (#12)

Basic Information

Formula
Mo(SCl)2
Alex-ID
agm005851663
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.66
ų
Cell a
6.8411
Å
Cell b
6.4358
Å
Cell c
7.5828
Å
α angle
78.37
°
β angle
67.71
°
γ angle
57.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo(SCl)2
Mo
2.00 · 20.0%
S
4.00 · 40.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1583
eV/atom
Formation energy
-1.0699
eV/atom
Corrected total energy
-53.8867
eV
Raw total energy
-51.2329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0657
eV
DOS at Fermi level
0.7785
Total magnetisation
2.0392
μB

Additional Information

Prototype ID

AB2C2_1412_spg12

Decomposition

MoS2Cl3 Mo3S7Cl4 MoCl5

Computed at

2023-08-04 10:54:47.594956

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: agm005851663).

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 agm005851663
data_agm005851663
_cell_length_a     6.84109
_cell_length_b     6.43577
_cell_length_c     7.58280
_cell_angle_alpha  78.36860
_cell_angle_beta   67.70729
_cell_angle_gamma  57.89381
_cell_volume       261.65865
_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 0.87121 0.25758 0.50000 1.00000
  Mo2 Mo 0.12879 0.74242 0.50000 1.00000
  S1 S 0.09816 0.00000 0.21841 1.00000
  S2 S 0.90184 1.00000 0.78159 1.00000
  S3 S 0.69143 1.00000 0.65188 1.00000
  S4 S 0.30857 0.00000 0.34812 1.00000
  Cl1 Cl 0.51433 0.41502 0.30388 1.00000
  Cl2 Cl 0.07066 0.41502 0.69612 1.00000
  Cl3 Cl 0.48567 0.58498 0.69612 1.00000
  Cl4 Cl 0.92934 0.58498 0.30388 1.00000
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