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Pr4Se2SN2

Alexandria ALEX

Alex-ID: agm004563293 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Se2SN2
Alex-ID
agm004563293
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.59
ų
Cell a
4.0536
Å
Cell b
7.3059
Å
Cell c
8.0197
Å
α angle
107.36
°
β angle
104.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Se2SN2
Pr
4.00 · 44.4%
Se
2.00 · 22.2%
S
1.00 · 11.1%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-1.8526
eV/atom
Corrected total energy
-62.8224
eV
Raw total energy
-62.1590
eV

Electronic Structure

Indirect band gap
0.5782
eV
Direct band gap
0.5782
eV
DOS at Fermi level
-0.0438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_134_spg12

Decomposition

Pr4S3N2 Pr4Se3N2

Computed at

2022-06-19 18:00:38.183569

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: agm004563293).

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 agm004563293
data_agm004563293
_cell_length_a     4.05361
_cell_length_b     7.30586
_cell_length_c     8.01969
_cell_angle_alpha  107.36364
_cell_angle_beta   104.63903
_cell_angle_gamma  90.00000
_cell_volume       218.58953
_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 0.21145 0.16936 0.42290 1.00000
  Pr2 Pr 0.78855 0.83064 0.57710 1.00000
  Pr3 Pr 0.54005 0.75945 0.08010 1.00000
  Pr4 Pr 0.45995 0.24055 0.91990 1.00000
  Se1 Se 0.12672 0.53681 0.25343 1.00000
  Se2 Se 0.87328 0.46319 0.74657 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  N1 N 0.67362 0.98712 0.34725 1.00000
  N2 N 0.32638 0.01288 0.65275 1.00000
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