TiH12N2(O2F3)2
Alexandria ALEXAlex-ID: agm005253902 · Space group: P2_1/c (#14)
Basic Information
Formula
TiH12N2(O2F3)2
Alex-ID
agm005253902
Elements
5
Sites
50
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
452.24
ų
Cell a
10.2263
Å
Cell b
6.3866
Å
Cell c
7.3477
Å
α angle
70.46
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TiH12N2(O2F3)2
Ti
2.00 · 4.0%
H
24.00 · 48.0%
N
4.00 · 8.0%
O
8.00 · 16.0%
F
12.00 · 24.0%
Energy & Stability
Energy above hull
0.1176
eV/atom
Formation energy
-1.7125
eV/atom
Corrected total energy
-267.6899
eV
Raw total energy
-262.0716
eV
Electronic Structure
Indirect band gap
3.5504
eV
Direct band gap
3.5582
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4D6E12_6_spg14
Decomposition
H3OF TiH6NOF5 TiH8(OF2)3 H2O N2
Computed at
2023-06-10 04:26:21.508903
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: agm005253902).
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 agm005253902
data_agm005253902
_cell_length_a 10.22630
_cell_length_b 6.38659
_cell_length_c 7.34768
_cell_angle_alpha 70.45856
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 452.24446
_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 0.50000 0.00000 0.50000 1.00000
Ti2 Ti 0.00000 0.00000 0.00000 1.00000
H1 H 0.22939 0.51585 0.66782 1.00000
H2 H 0.72939 0.48415 0.83218 1.00000
H3 H 0.77061 0.48415 0.33218 1.00000
H4 H 0.27061 0.51585 0.16782 1.00000
H5 H 0.36195 0.38679 0.60422 1.00000
H6 H 0.86195 0.61321 0.89578 1.00000
H7 H 0.63805 0.61321 0.39578 1.00000
H8 H 0.13805 0.38679 0.10422 1.00000
H9 H 0.23938 0.23282 0.73984 1.00000
H10 H 0.73938 0.76718 0.76016 1.00000
H11 H 0.76062 0.76718 0.26016 1.00000
H12 H 0.26062 0.23282 0.23984 1.00000
H13 H 0.45128 0.33877 0.87425 1.00000
H14 H 0.95128 0.66123 0.62575 1.00000
H15 H 0.54872 0.66123 0.12575 1.00000
H16 H 0.04872 0.33877 0.37425 1.00000
H17 H 0.37152 0.83863 0.17029 1.00000
H18 H 0.87152 0.16137 0.32971 1.00000
H19 H 0.62848 0.16137 0.82971 1.00000
H20 H 0.12848 0.83863 0.67029 1.00000
H21 H 0.38082 0.81261 0.96163 1.00000
H22 H 0.88082 0.18739 0.53837 1.00000
H23 H 0.61918 0.18739 0.03837 1.00000
H24 H 0.11918 0.81261 0.46163 1.00000
N1 N 0.29330 0.37878 0.71168 1.00000
N2 N 0.79330 0.62122 0.78832 1.00000
N3 N 0.70670 0.62122 0.28832 1.00000
N4 N 0.20670 0.37878 0.21168 1.00000
O1 O 0.35570 0.37691 0.88483 1.00000
O2 O 0.85570 0.62309 0.61517 1.00000
O3 O 0.64430 0.62309 0.11517 1.00000
O4 O 0.14430 0.37691 0.38483 1.00000
O5 O 0.39222 0.73291 0.10196 1.00000
O6 O 0.89222 0.26709 0.39804 1.00000
O7 O 0.60778 0.26709 0.89804 1.00000
O8 O 0.10778 0.73291 0.60196 1.00000
F1 F 0.61306 0.07310 0.28586 1.00000
F2 F 0.11306 0.92690 0.21414 1.00000
F3 F 0.38694 0.92690 0.71414 1.00000
F4 F 0.88694 0.07310 0.78586 1.00000
F5 F 0.35953 0.98857 0.33289 1.00000
F6 F 0.85953 0.01143 0.16711 1.00000
F7 F 0.64047 0.01143 0.66711 1.00000
F8 F 0.14047 0.98857 0.83289 1.00000
F9 F 0.46447 0.30436 0.45256 1.00000
F10 F 0.96447 0.69564 0.04744 1.00000
F11 F 0.53553 0.69564 0.54744 1.00000
F12 F 0.03553 0.30436 0.95256 1.00000
