ScNb2C3
Alexandria ALEXAlex-ID: agm005652219 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_35_spg14
ScNb2C3
2023-08-07 08:51:06.664389
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652219).
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 agm005652219
data_agm005652219
_cell_length_a 4.53459
_cell_length_b 6.41390
_cell_length_c 9.59993
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 89.99976
_cell_volume 279.20827
_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 0.24996 0.87433 0.08129 1.00000
Sc2 Sc 0.24996 0.37433 0.41871 1.00000
Sc3 Sc 0.75004 0.62567 0.58129 1.00000
Sc4 Sc 0.75004 0.12567 0.91871 1.00000
Nb1 Nb 0.25008 0.87750 0.75161 1.00000
Nb2 Nb 0.25008 0.37750 0.74839 1.00000
Nb3 Nb 0.24997 0.87542 0.41713 1.00000
Nb4 Nb 0.24997 0.37542 0.08287 1.00000
Nb5 Nb 0.75003 0.62458 0.91713 1.00000
Nb6 Nb 0.75003 0.12458 0.58287 1.00000
Nb7 Nb 0.74992 0.62250 0.25161 1.00000
Nb8 Nb 0.74992 0.12250 0.24839 1.00000
C1 C 0.25005 0.63191 0.58698 1.00000
C2 C 0.25005 0.13191 0.91302 1.00000
C3 C 0.25004 0.62233 0.91554 1.00000
C4 C 0.25004 0.12233 0.58446 1.00000
C5 C 0.24993 0.62321 0.24971 1.00000
C6 C 0.24993 0.12321 0.25029 1.00000
C7 C 0.75007 0.87679 0.74971 1.00000
C8 C 0.75007 0.37679 0.75029 1.00000
C9 C 0.74996 0.87767 0.41554 1.00000
C10 C 0.74996 0.37767 0.08446 1.00000
C11 C 0.74995 0.86809 0.08698 1.00000
C12 C 0.74995 0.36809 0.41302 1.00000
