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SbSN

Alexandria ALEX

Alex-ID: agm002107656 · Space group: P2_1 (#4)

Basic Information

Formula
SbSN
Alex-ID
agm002107656
Elements
3
Sites
6
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
132.14
ų
Cell a
4.3269
Å
Cell b
5.6792
Å
Cell c
5.4958
Å
α angle
90.00
°
β angle
101.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbSN
Sb
2.00 · 33.3%
S
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4899
eV/atom
Formation energy
0.0517
eV/atom
Corrected total energy
-32.0942
eV
Raw total energy
-30.7673
eV

Electronic Structure

Indirect band gap
0.4866
eV
Direct band gap
0.6226
eV
DOS at Fermi level
0.0049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6295_spg4

Decomposition

SbSN

Computed at

2021-11-12 10:41:36.091300

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: agm002107656).

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 agm002107656
data_agm002107656
_cell_length_a     4.32689
_cell_length_b     5.67918
_cell_length_c     5.49584
_cell_angle_alpha  90.00000
_cell_angle_beta   101.92522
_cell_angle_gamma  90.00000
_cell_volume       132.13566
_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 0.55640 0.17770 0.69782 1.00000
  Sb2 Sb 0.44360 0.67770 0.30218 1.00000
  S1 S 0.04060 0.03788 0.32073 1.00000
  S2 S 0.95940 0.53788 0.67927 1.00000
  N1 N 0.67633 0.00725 0.38617 1.00000
  N2 N 0.32367 0.50725 0.61383 1.00000
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