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Pr4SN3

Alexandria ALEX

Alex-ID: agm017178462 · Space group: R-3m (#166)

Basic Information

Formula
Pr4SN3
Alex-ID
agm017178462
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
154.84
ų
Cell a
12.8374
Å
Cell b
12.8374
Å
Cell c
12.8374
Å
α angle
16.84
°
β angle
16.84
°
γ angle
16.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4SN3
Pr
4.00 · 50.0%
S
1.00 · 12.5%
N
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-1.7164
eV/atom
Corrected total energy
-60.8519
eV
Raw total energy
-60.1885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1949
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_334_spg164

Decomposition

Pr3SN2 PrN

Computed at

2024-11-11 09:23:56.366699

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: agm017178462).

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 agm017178462
data_agm017178462
_cell_length_a     12.83741
_cell_length_b     12.83741
_cell_length_c     12.83741
_cell_angle_alpha  16.83842
_cell_angle_beta   16.83842
_cell_angle_gamma  16.83842
_cell_volume       154.84425
_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 0.61513 0.61513 0.61513 1.00000
  Pr2 Pr 0.87151 0.87151 0.87151 1.00000
  Pr3 Pr 0.38487 0.38487 0.38487 1.00000
  Pr4 Pr 0.12849 0.12849 0.12849 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  N1 N 0.75245 0.75245 0.75245 1.00000
  N2 N 0.50000 0.50000 0.50000 1.00000
  N3 N 0.24755 0.24755 0.24755 1.00000
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