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SbN2Cl3

Alexandria ALEX

Alex-ID: agm005696230 · Space group: Cmcm (#63)

Basic Information

Formula
SbN2Cl3
Alex-ID
agm005696230
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
385.99
ų
Cell a
7.2406
Å
Cell b
7.2406
Å
Cell c
7.9122
Å
α angle
89.95
°
β angle
89.95
°
γ angle
68.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbN2Cl3
Sb
2.00 · 16.7%
N
4.00 · 33.3%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
1.6278
eV/atom
Formation energy
0.7437
eV/atom
Corrected total energy
-38.6537
eV
Raw total energy
-38.6537
eV

Electronic Structure

Indirect band gap
1.6342
eV
Direct band gap
1.6630
eV
DOS at Fermi level
0.0000
Total magnetisation
11.9787
μB

Additional Information

Prototype ID

AB2C3_2_spg63

Decomposition

N2 SbCl3

Computed at

2023-08-23 16:46:45.605621

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: agm005696230).

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 agm005696230
data_agm005696230
_cell_length_a     7.24065
_cell_length_b     7.24065
_cell_length_c     7.91222
_cell_angle_alpha  89.95431
_cell_angle_beta   89.95431
_cell_angle_gamma  68.51652
_cell_volume       385.99355
_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 0.99256 0.00744 0.25000 1.00000
  Sb2 Sb 0.00744 0.99256 0.75000 1.00000
  N1 N 0.81063 0.46686 0.24964 1.00000
  N2 N 0.53314 0.18937 0.25036 1.00000
  N3 N 0.18937 0.53314 0.75036 1.00000
  N4 N 0.46686 0.81063 0.74964 1.00000
  Cl1 Cl 0.15307 0.15311 0.49972 1.00000
  Cl2 Cl 0.84689 0.84693 0.00028 1.00000
  Cl3 Cl 0.84693 0.84689 0.50028 1.00000
  Cl4 Cl 0.15311 0.15307 0.99972 1.00000
  Cl5 Cl 0.28306 0.71694 0.25000 1.00000
  Cl6 Cl 0.71694 0.28306 0.75000 1.00000
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