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Mo(SI)2

Alexandria ALEX

Alex-ID: agm005506360 · Space group: C2/m (#12)

Basic Information

Formula
Mo(SI)2
Alex-ID
agm005506360
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.17
ų
Cell a
6.8715
Å
Cell b
6.8715
Å
Cell c
8.2095
Å
α angle
77.37
°
β angle
77.37
°
γ angle
113.75
°

Composition

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

Energy & Stability

Energy above hull
0.2827
eV/atom
Formation energy
-0.5074
eV/atom
Corrected total energy
-49.4469
eV
Raw total energy
-46.7930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
1.2377
Total magnetisation
2.0230
μB

Additional Information

Prototype ID

AB2C2_1412_spg12

Decomposition

MoS2 I

Computed at

2023-03-20 13:20:11.413182

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: agm005506360).

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 agm005506360
data_agm005506360
_cell_length_a     6.87155
_cell_length_b     6.87155
_cell_length_c     8.20950
_cell_angle_alpha  77.36806
_cell_angle_beta   77.36806
_cell_angle_gamma  113.74544
_cell_volume       325.17475
_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 0.12153 0.87847 0.00000 1.00000
  Mo2 Mo 0.87847 0.12153 0.00000 1.00000
  S1 S 0.11324 0.11324 0.73480 1.00000
  S2 S 0.88676 0.88676 0.26520 1.00000
  S3 S 0.28667 0.28667 0.87288 1.00000
  S4 S 0.71333 0.71333 0.12712 1.00000
  I1 I 0.54527 0.94563 0.78557 1.00000
  I2 I 0.45473 0.05437 0.21443 1.00000
  I3 I 0.05437 0.45473 0.21443 1.00000
  I4 I 0.94563 0.54527 0.78557 1.00000
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