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Pa(MnS2)3

Alexandria ALEX

Alex-ID: agm006018024 · Space group: R3 (#146)

Basic Information

Formula
Pa(MnS2)3
Alex-ID
agm006018024
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
206.28
ų
Cell a
6.3776
Å
Cell b
6.3776
Å
Cell c
6.9175
Å
α angle
62.55
°
β angle
62.55
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(MnS2)3
Pa
1.00 · 10.0%
Mn
3.00 · 30.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-1.2479
eV/atom
Corrected total energy
-74.2514
eV
Raw total energy
-70.2706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6215
Total magnetisation
14.0488
μB

Additional Information

Prototype ID

AB3C6_57_spg146

Decomposition

Mn2S3 Pa2S5 MnS

Computed at

2023-09-22 09:50:35

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: agm006018024).

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 agm006018024
data_agm006018024
_cell_length_a     6.37763
_cell_length_b     6.37763
_cell_length_c     6.91750
_cell_angle_alpha  62.54974
_cell_angle_beta   62.54975
_cell_angle_gamma  60.00000
_cell_volume       206.27985
_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 0.84563 0.84563 0.46312 1.00000
  Mn1 Mn 0.34727 0.34727 0.95820 1.00000
  Mn2 Mn 0.65557 0.65557 0.03329 1.00000
  Mn3 Mn 0.15648 0.15648 0.53057 1.00000
  S1 S 0.93589 0.54367 0.24542 1.00000
  S2 S 0.27501 0.93589 0.24542 1.00000
  S3 S 0.54367 0.27501 0.24542 1.00000
  S4 S 0.05766 0.42498 0.75952 1.00000
  S5 S 0.75783 0.05766 0.75952 1.00000
  S6 S 0.42498 0.75783 0.75952 1.00000
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