Sc2TaN3
Alexandria ALEXAlex-ID: agm017247953 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1839_spg74
ScTaN2 Sc7TaN8
2025-04-15 07:26:40
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017247953).
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 agm017247953
data_agm017247953
_cell_length_a 5.45277
_cell_length_b 5.45277
_cell_length_c 5.47013
_cell_angle_alpha 80.23359
_cell_angle_beta 99.76641
_cell_angle_gamma 60.23721
_cell_volume 132.87512
_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 0.91632 0.91632 0.25000 1.00000
Sc2 Sc 0.24722 0.24722 0.25000 1.00000
Sc3 Sc 0.08368 0.08368 0.75000 1.00000
Sc4 Sc 0.75278 0.75278 0.75000 1.00000
Ta1 Ta 0.58590 0.58590 0.25000 1.00000
Ta2 Ta 0.41410 0.41410 0.75000 1.00000
N1 N 0.66108 0.17770 0.49525 1.00000
N2 N 0.82230 0.33892 0.99525 1.00000
N3 N 0.00000 0.50000 0.50000 1.00000
N4 N 0.33892 0.82230 0.50475 1.00000
N5 N 0.50000 0.00000 0.00000 1.00000
N6 N 0.17770 0.66108 0.00475 1.00000
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