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Pr2SnS

Alexandria ALEX

Alex-ID: agm005755201 · Space group: Cmcm (#63)

Basic Information

Formula
Pr2SnS
Alex-ID
agm005755201
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
222.70
ų
Cell a
4.3439
Å
Cell b
4.3532
Å
Cell c
11.9763
Å
α angle
100.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SnS
Pr
4.00 · 50.0%
Sn
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-1.5203
eV/atom
Corrected total energy
-47.5591
eV
Raw total energy
-46.2321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1363
eV
DOS at Fermi level
3.1695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2882_spg63

Decomposition

PrSn PrS

Computed at

2023-07-13 15:27:27.875987

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: agm005755201).

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 agm005755201
data_agm005755201
_cell_length_a     4.34390
_cell_length_b     4.35323
_cell_length_c     11.97633
_cell_angle_alpha  100.47131
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.70073
_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
  Pr1 Pr 0.75000 0.68899 0.37797 1.00000
  Pr2 Pr 0.25000 0.31101 0.62203 1.00000
  Pr3 Pr 0.75000 0.92782 0.85563 1.00000
  Pr4 Pr 0.25000 0.07218 0.14437 1.00000
  Sn1 Sn 0.25000 0.45505 0.91009 1.00000
  Sn2 Sn 0.75000 0.54495 0.08991 1.00000
  S1 S 0.25000 0.19129 0.38257 1.00000
  S2 S 0.75000 0.80871 0.61743 1.00000
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