H13C4NF2
Alexandria ALEXAlex-ID: agm005248068 · Space group: Pmmn (#59)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4D13_6_spg59
H5NF2 H4C C
2023-06-10 04:25:11.366358
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005248068).
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 agm005248068
data_agm005248068
_cell_length_a 5.45474
_cell_length_b 6.55044
_cell_length_c 8.88254
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 317.38136
_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
H1 H 0.99439 0.50000 0.76364 1.00000
H2 H 0.24143 0.86162 0.63731 1.00000
H3 H 0.24143 0.13838 0.36269 1.00000
H4 H 0.93165 0.32050 0.50000 1.00000
H5 H 0.30239 0.31505 0.10154 1.00000
H6 H 0.06835 0.17950 0.00000 1.00000
H7 H 0.69761 0.18495 0.60154 1.00000
H8 H 0.00561 0.00000 0.26364 1.00000
H9 H 0.93165 0.67950 0.50000 1.00000
H10 H 0.69761 0.81505 0.39846 1.00000
H11 H 0.69761 0.81505 0.60154 1.00000
H12 H 0.33937 0.50000 0.50000 1.00000
H13 H 0.30239 0.31505 0.89846 1.00000
H14 H 0.30239 0.68495 0.10154 1.00000
H15 H 0.00561 0.00000 0.73636 1.00000
H16 H 0.06835 0.82050 0.00000 1.00000
H17 H 0.69761 0.18495 0.39846 1.00000
H18 H 0.99439 0.50000 0.23636 1.00000
H19 H 0.75857 0.36162 0.86269 1.00000
H20 H 0.30239 0.68495 0.89846 1.00000
H21 H 0.24143 0.13838 0.63731 1.00000
H22 H 0.75857 0.36162 0.13731 1.00000
H23 H 0.24143 0.86162 0.36269 1.00000
H24 H 0.75857 0.63838 0.86269 1.00000
H25 H 0.66063 0.00000 0.00000 1.00000
H26 H 0.75857 0.63838 0.13731 1.00000
C1 C 0.87165 0.50000 0.86151 1.00000
C2 C 0.12835 0.00000 0.63849 1.00000
C3 C 0.18864 0.68673 0.00000 1.00000
C4 C 0.18864 0.31327 0.00000 1.00000
C5 C 0.81136 0.81327 0.50000 1.00000
C6 C 0.87165 0.50000 0.13849 1.00000
C7 C 0.81136 0.18673 0.50000 1.00000
C8 C 0.12835 0.00000 0.36151 1.00000
N1 N 0.97046 0.00000 0.50000 1.00000
N2 N 0.02954 0.50000 0.00000 1.00000
F1 F 0.33556 0.50000 0.37017 1.00000
F2 F 0.66444 0.00000 0.87017 1.00000
F3 F 0.33556 0.50000 0.62983 1.00000
F4 F 0.66444 0.00000 0.12983 1.00000
