Ta4Nb3ZnN8
Alexandria ALEXAlex-ID: agm044498288 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
Ta5N6 Ta3N5 NbN Zn
2024-08-15 02:06:14.427698
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044498288).
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 agm044498288
data_agm044498288
_cell_length_a 6.23090
_cell_length_b 6.23090
_cell_length_c 6.23090
_cell_angle_alpha 60.56594
_cell_angle_beta 60.56594
_cell_angle_gamma 60.56594
_cell_volume 173.24229
_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
Ta1 Ta 0.50000 0.50000 0.50000 1.00000
Ta2 Ta 0.50000 0.00000 0.00000 1.00000
Ta3 Ta 0.00000 0.00000 0.50000 1.00000
Ta4 Ta 0.00000 0.50000 0.00000 1.00000
Nb1 Nb 0.50000 0.50000 0.00000 1.00000
Nb2 Nb 0.50000 0.00000 0.50000 1.00000
Nb3 Nb 0.00000 0.50000 0.50000 1.00000
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
N1 N 0.75456 0.23644 0.75456 1.00000
N2 N 0.75456 0.75456 0.23644 1.00000
N3 N 0.75337 0.75337 0.75337 1.00000
N4 N 0.23644 0.75456 0.75456 1.00000
N5 N 0.76356 0.24544 0.24544 1.00000
N6 N 0.24663 0.24663 0.24663 1.00000
N7 N 0.24544 0.24544 0.76356 1.00000
N8 N 0.24544 0.76356 0.24544 1.00000
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