NbH8N2OF5
Alexandria ALEXAlex-ID: agm003280296 · Space group: C2/c (#15)
Basic Information
Formula
NbH8N2OF5
Alex-ID
agm003280296
Elements
5
Sites
68
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
672.61
ų
Cell a
6.1592
Å
Cell b
10.8822
Å
Cell c
10.9174
Å
α angle
82.96
°
β angle
73.62
°
γ angle
73.56
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NbH8N2OF5
Nb
4.00 · 5.9%
H
32.00 · 47.1%
N
8.00 · 11.8%
O
4.00 · 5.9%
F
20.00 · 29.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.8330
eV/atom
Corrected total energy
-380.4578
eV
Raw total energy
-377.6486
eV
Electronic Structure
Indirect band gap
4.3264
eV
Direct band gap
4.3264
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2325
μB
Additional Information
Prototype ID
ABC2D5E8_1_spg9
Decomposition
NbH8N2OF5
Computed at
2022-05-05 10:21:19.930029
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: agm003280296).
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 agm003280296
data_agm003280296
_cell_length_a 6.15923
_cell_length_b 10.88221
_cell_length_c 10.91736
_cell_angle_alpha 82.95833
_cell_angle_beta 73.61536
_cell_angle_gamma 73.56093
_cell_volume 672.60549
_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
Nb1 Nb 0.29800 0.49683 0.40576 1.00000
Nb2 Nb 0.79940 0.99683 0.90576 1.00000
Nb3 Nb 0.05064 0.93292 0.46390 1.00000
Nb4 Nb 0.55255 0.43292 0.96390 1.00000
H1 H 0.77004 0.23826 0.65508 1.00000
H2 H 0.33663 0.73826 0.15508 1.00000
H3 H 0.67007 0.37500 0.57092 1.00000
H4 H 0.38401 0.87500 0.07092 1.00000
H5 H 0.81021 0.23604 0.49485 1.00000
H6 H 0.45890 0.73604 0.99485 1.00000
H7 H 0.96506 0.30973 0.54986 1.00000
H8 H 0.17535 0.80973 0.04986 1.00000
H9 H 0.46623 0.05494 0.29876 1.00000
H10 H 0.18008 0.55494 0.79876 1.00000
H11 H 0.39147 0.19395 0.37476 1.00000
H12 H 0.03982 0.69395 0.87476 1.00000
H13 H 0.51362 0.19167 0.21452 1.00000
H14 H 0.08019 0.69167 0.71452 1.00000
H15 H 0.67501 0.12017 0.31967 1.00000
H16 H 0.88515 0.62017 0.81967 1.00000
H17 H 0.55530 0.71134 0.72705 1.00000
H18 H 0.00631 0.21134 0.22705 1.00000
H19 H 0.60545 0.84154 0.63209 1.00000
H20 H 0.92092 0.34154 0.13209 1.00000
H21 H 0.41881 0.76521 0.60582 1.00000
H22 H 0.21016 0.26521 0.10582 1.00000
H23 H 0.71293 0.69243 0.57542 1.00000
H24 H 0.01921 0.19243 0.07542 1.00000
H25 H 0.24469 0.08831 0.73706 1.00000
H26 H 0.92994 0.58831 0.23706 1.00000
H27 H 0.13730 0.23735 0.79387 1.00000
H28 H 0.83148 0.73735 0.29387 1.00000
H29 H 0.29508 0.21853 0.64223 1.00000
H30 H 0.84416 0.71853 0.14223 1.00000
H31 H 0.43134 0.16451 0.76357 1.00000
H32 H 0.64058 0.66451 0.26357 1.00000
N1 N 0.80130 0.29057 0.56847 1.00000
N2 N 0.33965 0.79057 0.06847 1.00000
N3 N 0.51063 0.13936 0.30114 1.00000
N4 N 0.04887 0.63936 0.80114 1.00000
N5 N 0.57171 0.75333 0.63456 1.00000
N6 N 0.04040 0.25333 0.13456 1.00000
N7 N 0.27854 0.17648 0.73471 1.00000
N8 N 0.81028 0.67648 0.23471 1.00000
O1 O 0.35352 0.63388 0.30770 1.00000
O2 O 0.70490 0.13388 0.80770 1.00000
O3 O 0.14471 0.79593 0.56219 1.00000
O4 O 0.49717 0.29593 0.06219 1.00000
F1 F 0.25233 0.31208 0.50905 1.00000
F2 F 0.92654 0.81208 0.00905 1.00000
F3 F 0.43026 0.51184 0.54760 1.00000
F4 F 0.51029 0.01184 0.04760 1.00000
F5 F 0.59909 0.37796 0.32945 1.00000
F6 F 0.69350 0.87796 0.82945 1.00000
F7 F 0.13297 0.44071 0.30008 1.00000
F8 F 0.12624 0.94071 0.80008 1.00000
F9 F 0.97842 0.56971 0.51603 1.00000
F10 F 0.93584 0.06971 0.01603 1.00000
F11 F 0.92445 0.11743 0.36015 1.00000
F12 F 0.59796 0.61743 0.86015 1.00000
F13 F 0.72339 0.98918 0.56912 1.00000
F14 F 0.71831 0.48918 0.06912 1.00000
F15 F 0.91491 0.85972 0.35349 1.00000
F16 F 0.87188 0.35972 0.85349 1.00000
F17 F 0.34029 0.91765 0.32256 1.00000
F18 F 0.41950 0.41765 0.82256 1.00000
F19 F 0.15591 0.05181 0.54055 1.00000
F20 F 0.25173 0.55181 0.04055 1.00000
