Mo3(SCl)10

Alexandria ALEX

Alex-ID: agm007992819 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Mo3(SCl)10

Alex-ID

agm007992819

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

1,405.10

Å³

Cell a

9.7675

Cell b

9.7583

Cell c

16.3283

α angle

78.81

β angle

84.99

γ angle

66.99

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mo3(SCl)10

6.00 · 13.0%

20.00 · 43.5%

Energy & Stability

Energy above hull

0.0561

eV/atom

Formation energy

-1.0246

eV/atom

Corrected total energy

-219.7421

Raw total energy

-206.4729

Electronic Structure

Indirect band gap

1.8088

Direct band gap

1.8181

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B10C10_0_spg2

Decomposition

MoS2Cl3 Mo3S7Cl4 SCl

Computed at

2025-03-08 22:27:36

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: agm007992819).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007992819
data_agm007992819
_cell_length_a     9.76752
_cell_length_b     9.75834
_cell_length_c     16.32833
_cell_angle_alpha  78.80759
_cell_angle_beta   84.99031
_cell_angle_gamma  66.98574
_cell_volume       1405.10167
_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 0.26434 0.27238 0.29900 1.00000
  Mo2 Mo 0.73566 0.72762 0.70100 1.00000
  Mo3 Mo 0.48600 0.02225 0.25714 1.00000
  Mo4 Mo 0.51400 0.97775 0.74286 1.00000
  Mo5 Mo 0.26300 0.19793 0.14683 1.00000
  Mo6 Mo 0.73700 0.80207 0.85317 1.00000
  S1 S 0.23253 0.05359 0.27678 1.00000
  S2 S 0.76747 0.94641 0.72322 1.00000
  S3 S 0.52655 0.22814 0.29800 1.00000
  S4 S 0.47345 0.77186 0.70200 1.00000
  S5 S 0.46237 0.09534 0.39682 1.00000
  S6 S 0.53763 0.90466 0.60318 1.00000
  S7 S 0.52423 0.13886 0.11643 1.00000
  S8 S 0.47577 0.86114 0.88357 1.00000
  S9 S 0.46435 0.95671 0.12054 1.00000
  S10 S 0.53565 0.04329 0.87946 1.00000
  S11 S 0.25695 0.43960 0.16821 1.00000
  S12 S 0.74305 0.56040 0.83179 1.00000
  S13 S 0.05802 0.41218 0.19722 1.00000
  S14 S 0.94198 0.58782 0.80278 1.00000
  S15 S 0.04575 0.32417 0.40226 1.00000
  S16 S 0.95425 0.67583 0.59774 1.00000
  S17 S 0.55901 0.75708 0.34490 1.00000
  S18 S 0.44099 0.24292 0.65510 1.00000
  S19 S 0.10573 0.09452 0.07945 1.00000
  S20 S 0.89427 0.90548 0.92055 1.00000
  Cl1 Cl 0.21376 0.48663 0.37249 1.00000
  Cl2 Cl 0.78624 0.51337 0.62751 1.00000
  Cl3 Cl 0.12378 0.22867 0.52049 1.00000
  Cl4 Cl 0.87622 0.77133 0.47951 1.00000
  Cl5 Cl 0.91600 0.20072 0.39213 1.00000
  Cl6 Cl 0.08400 0.79928 0.60787 1.00000
  Cl7 Cl 0.75694 0.87293 0.26553 1.00000
  Cl8 Cl 0.24306 0.12707 0.73447 1.00000
  Cl9 Cl 0.57377 0.61200 0.26590 1.00000
  Cl10 Cl 0.42623 0.38800 0.73410 1.00000
  Cl11 Cl 0.38593 0.73710 0.42324 1.00000
  Cl12 Cl 0.61407 0.26290 0.57676 1.00000
  Cl13 Cl 0.20500 0.30991 0.99928 1.00000
  Cl14 Cl 0.79500 0.69009 0.00072 1.00000
  Cl15 Cl 0.88705 0.22907 0.09529 1.00000
  Cl16 Cl 0.11295 0.77093 0.90471 1.00000
  Cl17 Cl 0.11001 0.88986 0.14867 1.00000
  Cl18 Cl 0.88999 0.11014 0.85133 1.00000
  Cl19 Cl 0.56062 0.39949 0.14744 1.00000
  Cl20 Cl 0.43938 0.60051 0.85256 1.00000

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