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Pm(MnS2)2

Alexandria ALEX

Alex-ID: agm003459028 · Space group: Fdd2 (#43)

Basic Information

Formula
Pm(MnS2)2
Alex-ID
agm003459028
Elements
3
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
298.14
ų
Cell a
7.6733
Å
Cell b
7.6675
Å
Cell c
6.9848
Å
α angle
106.28
°
β angle
106.31
°
γ angle
119.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(MnS2)2
Pm
2.00 · 14.3%
Mn
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-1.4159
eV/atom
Corrected total energy
-99.0219
eV
Raw total energy
-93.7142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
5.4403
Total magnetisation
18.0174
μB

Additional Information

Prototype ID

AB2C4_1279_spg141

Decomposition

Mn2S3 MnS Pm2S3

Computed at

2022-02-20 00:51:46.657748

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: agm003459028).

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 agm003459028
data_agm003459028
_cell_length_a     7.67329
_cell_length_b     7.66746
_cell_length_c     6.98478
_cell_angle_alpha  106.27559
_cell_angle_beta   106.31313
_cell_angle_gamma  119.28141
_cell_volume       298.13800
_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
  Pm1 Pm 0.27425 0.77406 0.49963 1.00000
  Pm2 Pm 0.02456 0.02443 0.00034 1.00000
  Mn1 Mn 0.60319 0.41522 0.77826 1.00000
  Mn2 Mn 0.63729 0.82516 0.22186 1.00000
  Mn3 Mn 0.66536 0.35326 0.27813 1.00000
  Mn4 Mn 0.07496 0.38703 0.72174 1.00000
  S1 S 0.91104 0.22812 0.30296 1.00000
  S2 S 0.26340 0.50868 0.12219 1.00000
  S3 S 0.92472 0.60805 0.69783 1.00000
  S4 S 0.75891 0.01348 0.62275 1.00000
  S5 S 0.39115 0.13646 0.37780 1.00000
  S6 S 0.38611 0.14066 0.87722 1.00000
  S7 S 0.47700 0.66030 0.80221 1.00000
  S8 S 0.85805 0.67509 0.19707 1.00000
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