SbCN2OF3
Alexandria ALEXAlex-ID: agm005291410 · Space group: Pca2_1 (#29)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E3_68_spg29
SbNF3 CO2 N2 C
2024-10-04 03:23:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005291410).
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 agm005291410
data_agm005291410
_cell_length_a 7.80434
_cell_length_b 9.72086
_cell_length_c 7.59584
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 576.25737
_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
Sb1 Sb 0.90859 0.89364 0.51764 1.00000
Sb2 Sb 0.09141 0.10636 0.01764 1.00000
Sb3 Sb 0.59141 0.89364 0.01764 1.00000
Sb4 Sb 0.40859 0.10636 0.51764 1.00000
C1 C 0.03596 0.71704 0.12754 1.00000
C2 C 0.96404 0.28296 0.62754 1.00000
C3 C 0.46404 0.71704 0.62754 1.00000
C4 C 0.53596 0.28296 0.12754 1.00000
N1 N 0.60070 0.41136 0.16647 1.00000
N2 N 0.39930 0.58864 0.66648 1.00000
N3 N 0.89930 0.41136 0.66648 1.00000
N4 N 0.10070 0.58864 0.16647 1.00000
N5 N 0.58816 0.37385 0.99910 1.00000
N6 N 0.41184 0.62615 0.49910 1.00000
N7 N 0.91184 0.37385 0.49910 1.00000
N8 N 0.08816 0.62615 0.99910 1.00000
O1 O 0.02295 0.17313 0.67290 1.00000
O2 O 0.97705 0.82687 0.17290 1.00000
O3 O 0.47705 0.17313 0.17290 1.00000
O4 O 0.52295 0.82687 0.67290 1.00000
F1 F 0.14481 0.30141 0.01399 1.00000
F2 F 0.85519 0.69859 0.51399 1.00000
F3 F 0.35519 0.30141 0.51399 1.00000
F4 F 0.64481 0.69859 0.01399 1.00000
F5 F 0.89192 0.89368 0.77866 1.00000
F6 F 0.10808 0.10632 0.27866 1.00000
F7 F 0.60808 0.89368 0.27866 1.00000
F8 F 0.39192 0.10632 0.77866 1.00000
F9 F 0.65440 0.14618 0.54070 1.00000
F10 F 0.34560 0.85382 0.04070 1.00000
F11 F 0.84560 0.14618 0.04070 1.00000
F12 F 0.15440 0.85382 0.54070 1.00000
