Sc3NO
Alexandria ALEXAlex-ID: agm005803773 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_6959_spg2
Sc2NO Sc
2023-07-05 02:07:13.706045
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005803773).
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 agm005803773
data_agm005803773
_cell_length_a 5.50511
_cell_length_b 5.50511
_cell_length_c 6.16918
_cell_angle_alpha 63.50110
_cell_angle_beta 63.50116
_cell_angle_gamma 59.99997
_cell_volume 138.77297
_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
Sc1 Sc 0.24544 0.92278 0.25827 1.00000
Sc2 Sc 0.92278 0.57351 0.25827 1.00000
Sc3 Sc 0.57351 0.24544 0.25827 1.00000
Sc4 Sc 0.75456 0.07722 0.74173 1.00000
Sc5 Sc 0.07722 0.42649 0.74173 1.00000
Sc6 Sc 0.42649 0.75456 0.74173 1.00000
N1 N 0.83702 0.83702 0.48894 1.00000
N2 N 0.16298 0.16298 0.51106 1.00000
O1 O 0.66155 0.66154 0.01536 1.00000
O2 O 0.33845 0.33846 0.98464 1.00000
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