InCN2F
Alexandria ALEXAlex-ID: agm005005437 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_30_spg11
In2(CN2)3 InF3
2022-07-04 01:36:50.884659
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005005437).
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 agm005005437
data_agm005005437
_cell_length_a 3.23087
_cell_length_b 5.21654
_cell_length_c 7.57247
_cell_angle_alpha 92.02472
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 127.54641
_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
In1 In 0.75000 0.87183 0.21640 1.00000
In2 In 0.25000 0.12817 0.78360 1.00000
C1 C 0.75000 0.63371 0.68739 1.00000
C2 C 0.25000 0.36629 0.31261 1.00000
N1 N 0.25000 0.60126 0.31249 1.00000
N2 N 0.25000 0.13049 0.32284 1.00000
N3 N 0.75000 0.86951 0.67716 1.00000
N4 N 0.75000 0.39874 0.68751 1.00000
F1 F 0.75000 0.19416 0.99673 1.00000
F2 F 0.25000 0.80584 0.00327 1.00000
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