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Mo(PS3)2

Alexandria ALEX

Alex-ID: agm003500337 · Space group: C2/c (#15)

Basic Information

Formula
Mo(PS3)2
Alex-ID
agm003500337
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
363.67
ų
Cell a
5.7226
Å
Cell b
8.1336
Å
Cell c
8.1336
Å
α angle
80.42
°
β angle
80.08
°
γ angle
80.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo(PS3)2
Mo
2.00 · 11.1%
P
4.00 · 22.2%
S
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3035
eV/atom
Formation energy
-0.5475
eV/atom
Corrected total energy
-102.6857
eV
Raw total energy
-94.7242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0637
eV
DOS at Fermi level
3.2501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_706_spg15

Decomposition

P4S9 P4S7 MoS2

Computed at

2022-03-10 13:27:35.589260

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: agm003500337).

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 agm003500337
data_agm003500337
_cell_length_a     5.72257
_cell_length_b     8.13359
_cell_length_c     8.13359
_cell_angle_alpha  80.41973
_cell_angle_beta   80.07523
_cell_angle_gamma  80.07523
_cell_volume       363.66778
_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 0.25000 0.05337 0.94663 1.00000
  Mo2 Mo 0.75000 0.94663 0.05337 1.00000
  P1 P 0.20438 0.59853 0.78766 1.00000
  P2 P 0.29562 0.21234 0.40147 1.00000
  P3 P 0.79562 0.40147 0.21234 1.00000
  P4 P 0.70438 0.78766 0.59853 1.00000
  S1 S 0.39329 0.70567 0.55135 1.00000
  S2 S 0.10671 0.44865 0.29433 1.00000
  S3 S 0.60671 0.29433 0.44865 1.00000
  S4 S 0.89329 0.55135 0.70567 1.00000
  S5 S 0.87804 0.87194 0.37327 1.00000
  S6 S 0.62196 0.62673 0.12806 1.00000
  S7 S 0.12196 0.12806 0.62673 1.00000
  S8 S 0.37804 0.37327 0.87194 1.00000
  S9 S 0.14016 0.78536 0.99635 1.00000
  S10 S 0.35984 0.00365 0.21464 1.00000
  S11 S 0.85984 0.21464 0.00365 1.00000
  S12 S 0.64016 0.99635 0.78536 1.00000
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