TiH10N3F5
Alexandria ALEXAlex-ID: agm005246593 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5D10_14_spg9
TiH8(NF3)2 Ti5N6 H4NF N2
2023-05-25 08:08:49.749306
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005246593).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005246593
data_agm005246593
_cell_length_a 6.71979
_cell_length_b 6.71979
_cell_length_c 12.11093
_cell_angle_alpha 72.47023
_cell_angle_beta 72.47023
_cell_angle_gamma 63.76625
_cell_volume 458.64819
_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
Ti1 Ti 0.12206 0.91706 0.94819 1.00000
Ti2 Ti 0.91706 0.12206 0.44819 1.00000
H1 H 0.79808 0.72163 0.94303 1.00000
H2 H 0.90121 0.67079 0.80471 1.00000
H3 H 0.61654 0.77193 0.85680 1.00000
H4 H 0.78508 0.50119 0.91164 1.00000
H5 H 0.72163 0.79808 0.44303 1.00000
H6 H 0.67079 0.90121 0.30471 1.00000
H7 H 0.50119 0.78508 0.41164 1.00000
H8 H 0.17280 0.77330 0.61819 1.00000
H9 H 0.77193 0.61654 0.35680 1.00000
H10 H 0.20219 0.41944 0.63949 1.00000
H11 H 0.31544 0.13885 0.68193 1.00000
H12 H 0.39612 0.26506 0.54011 1.00000
H13 H 0.13176 0.25495 0.58702 1.00000
H14 H 0.26506 0.39612 0.04011 1.00000
H15 H 0.92576 0.26544 0.54505 1.00000
H16 H 0.77330 0.17280 0.11819 1.00000
H17 H 0.41944 0.20219 0.13949 1.00000
H18 H 0.13885 0.31544 0.18193 1.00000
H19 H 0.25495 0.13176 0.08702 1.00000
H20 H 0.26544 0.92576 0.04505 1.00000
N1 N 0.77400 0.66573 0.87857 1.00000
N2 N 0.94297 0.12280 0.82310 1.00000
N3 N 0.66573 0.77400 0.37857 1.00000
N4 N 0.26194 0.26810 0.61132 1.00000
N5 N 0.12280 0.94297 0.32310 1.00000
N6 N 0.26810 0.26194 0.11132 1.00000
F1 F 0.80937 0.89253 0.53421 1.00000
F2 F 0.14936 0.65589 0.69480 1.00000
F3 F 0.90813 0.21042 0.01910 1.00000
F4 F 0.89253 0.80937 0.03421 1.00000
F5 F 0.21042 0.90813 0.51910 1.00000
F6 F 0.61674 0.30519 0.43281 1.00000
F7 F 0.36099 0.98919 0.82793 1.00000
F8 F 0.30519 0.61674 0.93281 1.00000
F9 F 0.65589 0.14936 0.19480 1.00000
F10 F 0.98919 0.36099 0.32793 1.00000
