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PmSN

Alexandria ALEX

Alex-ID: agm005609440 · Space group: P2_1/m (#11)

Basic Information

Formula
PmSN
Alex-ID
agm005609440
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
115.15
ų
Cell a
3.9947
Å
Cell b
8.2616
Å
Cell c
9.1530
Å
α angle
127.86
°
β angle
150.81
°
γ angle
61.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSN
Pm
2.00 · 33.3%
S
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3288
eV/atom
Formation energy
-1.4492
eV/atom
Corrected total energy
-42.3565
eV
Raw total energy
-41.0296
eV

Electronic Structure

Indirect band gap
1.0815
eV
Direct band gap
1.4782
eV
DOS at Fermi level
-0.0013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_11009_spg11

Decomposition

Pm4S3N2 PmSN4 Pm2S3

Computed at

2023-06-18 04:50:57.669887

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: agm005609440).

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 agm005609440
data_agm005609440
_cell_length_a     3.99466
_cell_length_b     8.26156
_cell_length_c     9.15295
_cell_angle_alpha  127.86453
_cell_angle_beta   150.80990
_cell_angle_gamma  61.20876
_cell_volume       115.14518
_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 0.74971 0.74275 0.02300 1.00000
  Pm2 Pm 0.17334 0.28148 0.75511 1.00000
  S1 S 0.25970 0.82413 0.56809 1.00000
  S2 S 0.66334 0.20010 0.21002 1.00000
  N1 N 0.65670 0.62223 0.16645 1.00000
  N2 N 0.26634 0.40200 0.61166 1.00000
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