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PaMnS3

Alexandria ALEX

Alex-ID: agm003722643 · Space group: P2_1/c (#14)

Basic Information

Formula
PaMnS3
Alex-ID
agm003722643
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
352.13
ų
Cell a
6.1591
Å
Cell b
6.8730
Å
Cell c
8.3262
Å
α angle
92.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaMnS3
Pa
4.00 · 20.0%
Mn
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1325
eV/atom
Formation energy
-1.4686
eV/atom
Corrected total energy
-153.5743
eV
Raw total energy
-145.6127
eV

Electronic Structure

Indirect band gap
0.2315
eV
Direct band gap
0.2923
eV
DOS at Fermi level
3.7779
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6656_spg14

Decomposition

MnS PaS2

Computed at

2022-04-18 01:30:49.781785

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: agm003722643).

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 agm003722643
data_agm003722643
_cell_length_a     6.15910
_cell_length_b     6.87297
_cell_length_c     8.32621
_cell_angle_alpha  92.46251
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.13364
_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 0.69849 0.71856 0.15084 1.00000
  Pa2 Pa 0.30151 0.28144 0.84916 1.00000
  Pa3 Pa 0.19849 0.28144 0.34916 1.00000
  Pa4 Pa 0.80151 0.71856 0.65084 1.00000
  Mn1 Mn 0.25971 0.91055 0.59139 1.00000
  Mn2 Mn 0.74029 0.08945 0.40861 1.00000
  Mn3 Mn 0.75971 0.08945 0.90861 1.00000
  Mn4 Mn 0.24029 0.91055 0.09139 1.00000
  S1 S 0.04673 0.90134 0.34344 1.00000
  S2 S 0.95327 0.09866 0.65656 1.00000
  S3 S 0.54673 0.09866 0.15656 1.00000
  S4 S 0.45327 0.90134 0.84344 1.00000
  S5 S 0.53050 0.81749 0.43034 1.00000
  S6 S 0.46950 0.18251 0.56966 1.00000
  S7 S 0.03050 0.18251 0.06966 1.00000
  S8 S 0.96950 0.81749 0.93034 1.00000
  S9 S 0.20675 0.57270 0.62340 1.00000
  S10 S 0.79325 0.42730 0.37660 1.00000
  S11 S 0.70675 0.42730 0.87660 1.00000
  S12 S 0.29325 0.57270 0.12340 1.00000
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