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Pa3MoS6

Alexandria ALEX

Alex-ID: agm003572265 · Space group: R-3 (#148)

Basic Information

Formula
Pa3MoS6
Alex-ID
agm003572265
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
430.24
ų
Cell a
7.6300
Å
Cell b
7.6300
Å
Cell c
7.6300
Å
α angle
97.90
°
β angle
97.90
°
γ angle
97.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3MoS6
Pa
6.00 · 30.0%
Mo
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1625
eV/atom
Formation energy
-1.7071
eV/atom
Corrected total energy
-162.3256
eV
Raw total energy
-154.3641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.1739
Total magnetisation
6.0383
μB

Additional Information

Prototype ID

AB3C6_423_spg148

Decomposition

PaS2 Mo

Computed at

2022-04-02 06:58:02.024107

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: agm003572265).

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 agm003572265
data_agm003572265
_cell_length_a     7.62997
_cell_length_b     7.62997
_cell_length_c     7.62997
_cell_angle_alpha  97.89704
_cell_angle_beta   97.89704
_cell_angle_gamma  97.89704
_cell_volume       430.24144
_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
  Pa1 Pa 0.36366 0.88067 0.71198 1.00000
  Pa2 Pa 0.88067 0.71198 0.36366 1.00000
  Pa3 Pa 0.28802 0.63634 0.11933 1.00000
  Pa4 Pa 0.71198 0.36366 0.88067 1.00000
  Pa5 Pa 0.11933 0.28802 0.63634 1.00000
  Pa6 Pa 0.63634 0.11933 0.28802 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.50000 0.50000 0.50000 1.00000
  S1 S 0.31837 0.98682 0.07159 1.00000
  S2 S 0.01318 0.92841 0.68163 1.00000
  S3 S 0.56113 0.80967 0.43160 1.00000
  S4 S 0.92841 0.68163 0.01318 1.00000
  S5 S 0.43160 0.56113 0.80967 1.00000
  S6 S 0.19033 0.56840 0.43887 1.00000
  S7 S 0.80967 0.43160 0.56113 1.00000
  S8 S 0.56840 0.43887 0.19033 1.00000
  S9 S 0.07159 0.31837 0.98682 1.00000
  S10 S 0.43887 0.19033 0.56840 1.00000
  S11 S 0.98682 0.07159 0.31837 1.00000
  S12 S 0.68163 0.01318 0.92841 1.00000
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