HfNb4CN4
Alexandria ALEXAlex-ID: agm005505534 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D4_5_spg139
Hf5N6 Nb6C5 NbN
2023-03-20 22:14:12.462900
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005505534).
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 agm005505534
data_agm005505534
_cell_length_a 11.54144
_cell_length_b 11.54144
_cell_length_c 11.54144
_cell_angle_alpha 164.25965
_cell_angle_beta 164.25965
_cell_angle_gamma 22.33137
_cell_volume 113.11771
_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
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
Nb1 Nb 0.40520 0.40520 0.00000 1.00000
Nb2 Nb 0.79478 0.79478 0.00000 1.00000
Nb3 Nb 0.20522 0.20522 0.00000 1.00000
Nb4 Nb 0.59480 0.59480 0.00000 1.00000
C1 C 0.50000 0.50000 0.00000 1.00000
N1 N 0.89780 0.89780 0.00000 1.00000
N2 N 0.30390 0.30390 0.00000 1.00000
N3 N 0.69610 0.69610 0.00000 1.00000
N4 N 0.10220 0.10220 0.00000 1.00000
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