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Sn4Sb5N2

Alexandria ALEX

Alex-ID: agm005682802 · Space group: C2/m (#12)

Basic Information

Formula
Sn4Sb5N2
Alex-ID
agm005682802
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.39
ų
Cell a
3.3005
Å
Cell b
9.4760
Å
Cell c
12.7053
Å
α angle
54.76
°
β angle
97.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4Sb5N2
Sn
4.00 · 36.4%
Sb
5.00 · 45.5%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2623
eV/atom
Formation energy
0.2004
eV/atom
Corrected total energy
-50.3241
eV
Raw total energy
-50.3241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_990_spg12

Decomposition

Sn4Sb3 SbN

Computed at

2023-06-22 09:19:20.353384

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: agm005682802).

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 agm005682802
data_agm005682802
_cell_length_a     3.30046
_cell_length_b     9.47595
_cell_length_c     12.70531
_cell_angle_alpha  54.75562
_cell_angle_beta   97.46293
_cell_angle_gamma  89.99994
_cell_volume       320.39212
_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
  Sn1 Sn 0.69144 0.49703 0.38287 1.00000
  Sn2 Sn 0.98195 0.33387 0.96391 1.00000
  Sn3 Sn 0.30856 0.50297 0.61713 1.00000
  Sn4 Sn 0.01805 0.66613 0.03609 1.00000
  Sb1 Sb 0.11000 0.27886 0.22001 1.00000
  Sb2 Sb 0.89000 0.72114 0.77999 1.00000
  Sb3 Sb 0.12922 0.91394 0.25844 1.00000
  Sb4 Sb 0.50000 0.00000 0.00000 1.00000
  Sb5 Sb 0.87078 0.08606 0.74156 1.00000
  N1 N 0.80134 0.35642 0.60267 1.00000
  N2 N 0.19866 0.64358 0.39733 1.00000
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