Sc4N2Cl
Alexandria ALEXAlex-ID: agm096319085 · Space group: Pmm2 (#25)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_179_spg10
Sc6N5 Sc2NCl2 Sc
2025-04-11 09:59:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096319085).
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
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# CIF generated by HEAS from Alexandria entry agm096319085
data_agm096319085
_cell_length_a 3.27471
_cell_length_b 4.72680
_cell_length_c 7.10576
_cell_angle_alpha 90.00696
_cell_angle_beta 89.99829
_cell_angle_gamma 89.99937
_cell_volume 109.98936
_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 0.28566 0.21439 0.05721 1.00000
Sc2 Sc 0.28566 0.21423 0.63474 1.00000
Sc3 Sc 0.78581 0.71418 0.41041 1.00000
Sc4 Sc 0.78569 0.71426 0.81932 1.00000
N1 N 0.78565 0.21429 0.85205 1.00000
N2 N 0.28576 0.71422 0.60796 1.00000
Cl1 Cl 0.28576 0.71442 0.11831 1.00000
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