SbH6N2F5
Alexandria ALEXAlex-ID: agm005252527 · Space group: Pnma (#62)
Basic Information
Formula
SbH6N2F5
Alex-ID
agm005252527
Elements
4
Sites
56
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
541.79
ų
Cell a
5.9421
Å
Cell b
6.9056
Å
Cell c
13.2034
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SbH6N2F5
Sb
4.00 · 7.1%
H
24.00 · 42.9%
N
8.00 · 14.3%
F
20.00 · 35.7%
Energy & Stability
Energy above hull
0.0701
eV/atom
Formation energy
-1.5694
eV/atom
Corrected total energy
-274.1611
eV
Raw total energy
-274.1611
eV
Electronic Structure
Indirect band gap
4.9568
eV
Direct band gap
4.9568
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C5D6_40_spg62
Decomposition
SbF3 H4NF H5NF2 SbNF3
Computed at
2024-10-05 06:46:20
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: agm005252527).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005252527
data_agm005252527
_cell_length_a 5.94213
_cell_length_b 6.90562
_cell_length_c 13.20344
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 541.79160
_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 0.40005 0.47721 0.75000 1.00000
Sb2 Sb 0.90005 0.02279 0.75000 1.00000
Sb3 Sb 0.59995 0.52279 0.25000 1.00000
Sb4 Sb 0.09995 0.97721 0.25000 1.00000
H1 H 0.25856 0.01732 0.01809 1.00000
H2 H 0.75856 0.48268 0.48191 1.00000
H3 H 0.74144 0.98268 0.51809 1.00000
H4 H 0.24144 0.51732 0.98191 1.00000
H5 H 0.74144 0.98268 0.98191 1.00000
H6 H 0.24144 0.51732 0.51809 1.00000
H7 H 0.25856 0.01732 0.48191 1.00000
H8 H 0.75856 0.48268 0.01809 1.00000
H9 H 0.39524 0.09100 0.91243 1.00000
H10 H 0.89524 0.40900 0.58757 1.00000
H11 H 0.60476 0.90900 0.41243 1.00000
H12 H 0.10476 0.59100 0.08757 1.00000
H13 H 0.60476 0.90900 0.08757 1.00000
H14 H 0.10476 0.59100 0.41243 1.00000
H15 H 0.39524 0.09100 0.58757 1.00000
H16 H 0.89524 0.40900 0.91243 1.00000
H17 H 0.39606 0.84398 0.93994 1.00000
H18 H 0.89606 0.65602 0.56006 1.00000
H19 H 0.60394 0.15602 0.43994 1.00000
H20 H 0.10394 0.34398 0.06006 1.00000
H21 H 0.60394 0.15602 0.06006 1.00000
H22 H 0.10394 0.34398 0.43994 1.00000
H23 H 0.39606 0.84398 0.56006 1.00000
H24 H 0.89606 0.65602 0.93994 1.00000
N1 N 0.39885 0.98778 0.97046 1.00000
N2 N 0.89885 0.51222 0.52954 1.00000
N3 N 0.60115 0.01222 0.47046 1.00000
N4 N 0.10115 0.48778 0.02954 1.00000
N5 N 0.60115 0.01222 0.02954 1.00000
N6 N 0.10115 0.48778 0.47046 1.00000
N7 N 0.39885 0.98778 0.52954 1.00000
N8 N 0.89885 0.51222 0.97046 1.00000
F1 F 0.09978 0.59700 0.75000 1.00000
F2 F 0.59978 0.90300 0.75000 1.00000
F3 F 0.90022 0.40300 0.25000 1.00000
F4 F 0.40022 0.09700 0.25000 1.00000
F5 F 0.26062 0.27797 0.65104 1.00000
F6 F 0.76062 0.22203 0.84896 1.00000
F7 F 0.73938 0.72203 0.15104 1.00000
F8 F 0.23938 0.77797 0.34896 1.00000
F9 F 0.73938 0.72203 0.34896 1.00000
F10 F 0.23938 0.77797 0.15104 1.00000
F11 F 0.26062 0.27797 0.84896 1.00000
F12 F 0.76062 0.22203 0.65104 1.00000
F13 F 0.41405 0.62794 0.90796 1.00000
F14 F 0.91405 0.87206 0.59204 1.00000
F15 F 0.58595 0.37206 0.40796 1.00000
F16 F 0.08595 0.12794 0.09204 1.00000
F17 F 0.58595 0.37206 0.09204 1.00000
F18 F 0.08595 0.12794 0.40796 1.00000
F19 F 0.41405 0.62794 0.59204 1.00000
F20 F 0.91405 0.87206 0.90796 1.00000
