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PrSeN

Alexandria ALEX

Alex-ID: agm005704537 · Space group: P2_1/c (#14)

Basic Information

Formula
PrSeN
Alex-ID
agm005704537
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
313.54
ų
Cell a
4.1987
Å
Cell b
8.5173
Å
Cell c
9.0173
Å
α angle
103.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSeN
Pr
4.00 · 33.3%
Se
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1165
eV/atom
Formation energy
-1.3135
eV/atom
Corrected total energy
-80.6698
eV
Raw total energy
-80.6698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0481
eV
DOS at Fermi level
4.5299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8936_spg14

Decomposition

Pr3Se3N N2

Computed at

2023-06-18 03:10:14.751699

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: agm005704537).

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 agm005704537
data_agm005704537
_cell_length_a     4.19869
_cell_length_b     8.51734
_cell_length_c     9.01730
_cell_angle_alpha  103.52191
_cell_angle_beta   90.00002
_cell_angle_gamma  90.00000
_cell_volume       313.53527
_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 0.75526 0.41554 0.66180 1.00000
  Pr2 Pr 0.25526 0.08446 0.33820 1.00000
  Pr3 Pr 0.24474 0.58446 0.33820 1.00000
  Pr4 Pr 0.74474 0.91554 0.66180 1.00000
  Se1 Se 0.74949 0.32918 0.31689 1.00000
  Se2 Se 0.24949 0.17082 0.68311 1.00000
  Se3 Se 0.25051 0.67082 0.68311 1.00000
  Se4 Se 0.75051 0.82918 0.31689 1.00000
  N1 N 0.56673 0.98587 0.94313 1.00000
  N2 N 0.06673 0.51413 0.05687 1.00000
  N3 N 0.43327 0.01413 0.05687 1.00000
  N4 N 0.93327 0.48587 0.94313 1.00000
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