Navigation

HEAS Data Platform · Materials Science Database

SbN3(O3F)3

Alexandria ALEX

Alex-ID: agm006219002 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
SbN3(O3F)3
Alex-ID
agm006219002
Elements
4
Sites
32
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
619.16
ų
Cell a
8.9469
Å
Cell b
8.9469
Å
Cell c
7.7916
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbN3(O3F)3
Sb
2.00 · 6.3%
N
6.00 · 18.8%
O
18.00 · 56.3%
F
6.00 · 18.8%

Energy & Stability

Energy above hull
0.1249
eV/atom
Formation energy
-1.1415
eV/atom
Corrected total energy
-190.2589
eV
Raw total energy
-177.6177
eV

Electronic Structure

Indirect band gap
0.4812
eV
Direct band gap
0.4812
eV
DOS at Fermi level
-0.4047
Total magnetisation
6.0101
μB

Additional Information

Prototype ID

AB3C3D9_38_spg36

Decomposition

Sb2O5 SbN(OF3)2 NO4 NO2

Computed at

2024-01-30 02:00:19

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: agm006219002).

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 agm006219002
data_agm006219002
_cell_length_a     8.94686
_cell_length_b     8.94686
_cell_length_c     7.79155
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.90611
_cell_volume       619.16058
_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 0.88353 0.11647 0.06057 1.00000
  Sb2 Sb 0.11647 0.88353 0.56057 1.00000
  N1 N 0.25819 0.31681 0.27972 1.00000
  N2 N 0.31681 0.25819 0.77972 1.00000
  N3 N 0.28201 0.71799 0.02937 1.00000
  N4 N 0.71799 0.28201 0.52937 1.00000
  N5 N 0.68319 0.74181 0.27972 1.00000
  N6 N 0.74181 0.68319 0.77972 1.00000
  O1 O 0.20401 0.22240 0.17035 1.00000
  O2 O 0.22240 0.20401 0.67035 1.00000
  O3 O 0.17518 0.39770 0.35576 1.00000
  O4 O 0.39770 0.17518 0.85576 1.00000
  O5 O 0.32944 0.39597 0.81173 1.00000
  O6 O 0.39597 0.32944 0.31173 1.00000
  O7 O 0.15490 0.66278 0.97744 1.00000
  O8 O 0.66278 0.15490 0.47744 1.00000
  O9 O 0.64612 0.35388 0.63135 1.00000
  O10 O 0.35388 0.64612 0.13135 1.00000
  O11 O 0.84510 0.33722 0.47744 1.00000
  O12 O 0.33722 0.84510 0.97744 1.00000
  O13 O 0.67056 0.60403 0.31173 1.00000
  O14 O 0.60403 0.67056 0.81173 1.00000
  O15 O 0.82482 0.60230 0.85576 1.00000
  O16 O 0.60230 0.82482 0.35576 1.00000
  O17 O 0.77760 0.79599 0.17035 1.00000
  O18 O 0.79599 0.77760 0.67035 1.00000
  F1 F 0.05647 0.70934 0.41959 1.00000
  F2 F 0.70934 0.05647 0.91959 1.00000
  F3 F 0.00713 0.99287 0.93091 1.00000
  F4 F 0.99287 0.00713 0.43091 1.00000
  F5 F 0.94353 0.29066 0.91959 1.00000
  F6 F 0.29066 0.94353 0.41959 1.00000
Get direct link