HfH6NOF5
Alexandria ALEXAlex-ID: agm006334973 · Space group: P2_1/c (#14)
Basic Information
Formula
HfH6NOF5
Alex-ID
agm006334973
Elements
5
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
545.99
ų
Cell a
7.5374
Å
Cell b
6.7242
Å
Cell c
11.8530
Å
α angle
65.35
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
HfH6NOF5
Hf
4.00 · 7.1%
H
24.00 · 42.9%
N
4.00 · 7.1%
O
4.00 · 7.1%
F
20.00 · 35.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.3097
eV/atom
Corrected total energy
-326.9621
eV
Raw total energy
-324.1530
eV
Electronic Structure
Indirect band gap
6.5205
eV
Direct band gap
6.5518
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2436
μB
Additional Information
Prototype ID
ABCD5E6_4_spg14
Decomposition
HfH6NOF5
Computed at
2024-10-13 05:20:36.829841
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: agm006334973).
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 agm006334973
data_agm006334973
_cell_length_a 7.53743
_cell_length_b 6.72419
_cell_length_c 11.85304
_cell_angle_alpha 65.34640
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 545.98847
_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
Hf1 Hf 0.55639 0.78224 0.45356 1.00000
Hf2 Hf 0.94361 0.78224 0.95356 1.00000
Hf3 Hf 0.44361 0.21776 0.54644 1.00000
Hf4 Hf 0.05639 0.21776 0.04644 1.00000
H1 H 0.45283 0.02467 0.20040 1.00000
H2 H 0.04717 0.02467 0.70040 1.00000
H3 H 0.54717 0.97533 0.79960 1.00000
H4 H 0.95283 0.97533 0.29960 1.00000
H5 H 0.66244 0.01161 0.19814 1.00000
H6 H 0.83756 0.01161 0.69814 1.00000
H7 H 0.33756 0.98839 0.80186 1.00000
H8 H 0.16244 0.98839 0.30186 1.00000
H9 H 0.09532 0.50533 0.74387 1.00000
H10 H 0.40468 0.50533 0.24387 1.00000
H11 H 0.90468 0.49467 0.25613 1.00000
H12 H 0.59532 0.49467 0.75613 1.00000
H13 H 0.93453 0.61679 0.63297 1.00000
H14 H 0.56547 0.61679 0.13297 1.00000
H15 H 0.06547 0.38321 0.36703 1.00000
H16 H 0.43453 0.38321 0.86703 1.00000
H17 H 0.15028 0.69785 0.60297 1.00000
H18 H 0.34972 0.69785 0.10297 1.00000
H19 H 0.84972 0.30215 0.39703 1.00000
H20 H 0.65028 0.30215 0.89703 1.00000
H21 H 0.09644 0.44540 0.62122 1.00000
H22 H 0.40356 0.44540 0.12122 1.00000
H23 H 0.90356 0.55460 0.37878 1.00000
H24 H 0.59644 0.55460 0.87878 1.00000
N1 N 0.06687 0.56836 0.64955 1.00000
N2 N 0.43313 0.56836 0.14955 1.00000
N3 N 0.93313 0.43164 0.35045 1.00000
N4 N 0.56687 0.43164 0.85045 1.00000
O1 O 0.55580 0.93401 0.24592 1.00000
O2 O 0.94420 0.93401 0.74592 1.00000
O3 O 0.44420 0.06599 0.75408 1.00000
O4 O 0.05580 0.06599 0.25408 1.00000
F1 F 0.57916 0.50815 0.41159 1.00000
F2 F 0.92084 0.50815 0.91159 1.00000
F3 F 0.42084 0.49185 0.58841 1.00000
F4 F 0.07916 0.49185 0.08841 1.00000
F5 F 0.30098 0.81879 0.39555 1.00000
F6 F 0.19902 0.81879 0.89555 1.00000
F7 F 0.69902 0.18121 0.60445 1.00000
F8 F 0.80098 0.18121 0.10445 1.00000
F9 F 0.81822 0.79735 0.39422 1.00000
F10 F 0.68178 0.79735 0.89422 1.00000
F11 F 0.18178 0.20265 0.60578 1.00000
F12 F 0.31822 0.20265 0.10578 1.00000
F13 F 0.70457 0.67522 0.61225 1.00000
F14 F 0.79543 0.67522 0.11225 1.00000
F15 F 0.29543 0.32478 0.38775 1.00000
F16 F 0.20457 0.32478 0.88775 1.00000
F17 F 0.59959 0.10889 0.41764 1.00000
F18 F 0.90041 0.10889 0.91764 1.00000
F19 F 0.40041 0.89111 0.58236 1.00000
F20 F 0.09959 0.89111 0.08236 1.00000
