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MoS18

Alexandria ALEX

Alex-ID: agm067883283 · Space group: P1 (#1)

Basic Information

Formula
MoS18
Alex-ID
agm067883283
Elements
2
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
678.25
ų
Cell a
8.4673
Å
Cell b
8.4147
Å
Cell c
10.3725
Å
α angle
93.42
°
β angle
68.80
°
γ angle
82.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoS18
Mo
1.00 · 5.3%
S
18.00 · 94.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6092
eV/atom
Corrected total energy
-96.6999
eV
Raw total energy
-84.7576
eV

Electronic Structure

Indirect band gap
0.9153
eV
Direct band gap
0.9174
eV
DOS at Fermi level
-0.1752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB18_6_spg1

Decomposition

MoS18

Computed at

2024-09-13 13:06:52.371504

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: agm067883283).

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 agm067883283
data_agm067883283
_cell_length_a     8.46726
_cell_length_b     8.41468
_cell_length_c     10.37246
_cell_angle_alpha  93.42394
_cell_angle_beta   68.79808
_cell_angle_gamma  82.37175
_cell_volume       678.25221
_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 0.98209 0.09855 0.96756 1.00000
  S1 S 0.27888 0.35267 0.78267 1.00000
  S2 S 0.25438 0.66688 0.47170 1.00000
  S3 S 0.26990 0.74631 0.16491 1.00000
  S4 S 0.55215 0.85320 0.28226 1.00000
  S5 S 0.63533 0.08167 0.58776 1.00000
  S6 S 0.73044 0.09249 0.86919 1.00000
  S7 S 0.53683 0.26132 0.98667 1.00000
  S8 S 0.47111 0.29234 0.59043 1.00000
  S9 S 0.82188 0.14317 0.65065 1.00000
  S10 S 0.53137 0.74795 0.10500 1.00000
  S11 S 0.51493 0.67108 0.41214 1.00000
  S12 S 0.23190 0.56387 0.29409 1.00000
  S13 S 0.29020 0.99502 0.91591 1.00000
  S14 S 0.97343 0.24496 0.16356 1.00000
  S15 S 0.06277 0.26100 0.78455 1.00000
  S16 S 0.73908 0.25567 0.13509 1.00000
  S17 S 0.16865 0.85052 0.83226 1.00000
  S18 S 0.95467 0.82132 0.00361 1.00000
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