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SbSN

Alexandria ALEX

Alex-ID: agm005609307 · Space group: P2_1/c (#14)

Basic Information

Formula
SbSN
Alex-ID
agm005609307
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
440.51
ų
Cell a
5.2112
Å
Cell b
8.6767
Å
Cell c
10.3102
Å
α angle
109.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbSN
Sb
4.00 · 33.3%
S
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4382
eV/atom
Corrected total energy
-70.0675
eV
Raw total energy
-67.4137
eV

Electronic Structure

Indirect band gap
1.3485
eV
Direct band gap
1.3485
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9922_spg14

Decomposition

SbSN

Computed at

2023-06-19 12:03:52.127116

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: agm005609307).

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 agm005609307
data_agm005609307
_cell_length_a     5.21122
_cell_length_b     8.67671
_cell_length_c     10.31023
_cell_angle_alpha  109.10472
_cell_angle_beta   90.00003
_cell_angle_gamma  89.99999
_cell_volume       440.51272
_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
  Sb1 Sb 0.83346 0.36813 0.41219 1.00000
  Sb2 Sb 0.33346 0.13187 0.58781 1.00000
  Sb3 Sb 0.16654 0.63187 0.58781 1.00000
  Sb4 Sb 0.66654 0.86813 0.41219 1.00000
  S1 S 0.63978 0.36619 0.62867 1.00000
  S2 S 0.13978 0.13381 0.37133 1.00000
  S3 S 0.36022 0.63381 0.37133 1.00000
  S4 S 0.86022 0.86619 0.62867 1.00000
  N1 N 0.44839 0.02432 0.96356 1.00000
  N2 N 0.94839 0.47568 0.03644 1.00000
  N3 N 0.55161 0.97568 0.03644 1.00000
  N4 N 0.05161 0.52432 0.96356 1.00000
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