BaHfWN4
Alexandria ALEXAlex-ID: agm005055439 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_43_spg11
Ba2W2N5 BaN6 W2N3 Hf3N4
2022-07-15 16:06:32.427371
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005055439).
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 agm005055439
data_agm005055439
_cell_length_a 5.77958
_cell_length_b 5.92798
_cell_length_c 7.44837
_cell_angle_alpha 90.00000
_cell_angle_beta 108.50162
_cell_angle_gamma 90.00000
_cell_volume 242.00034
_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
Ba1 Ba 0.72321 0.75000 0.93972 1.00000
Ba2 Ba 0.27679 0.25000 0.06028 1.00000
Hf1 Hf 0.82204 0.75000 0.46711 1.00000
Hf2 Hf 0.17796 0.25000 0.53289 1.00000
W1 W 0.27698 0.75000 0.34891 1.00000
W2 W 0.72302 0.25000 0.65109 1.00000
N1 N 0.95565 0.48782 0.67256 1.00000
N2 N 0.04435 0.98782 0.32744 1.00000
N3 N 0.04435 0.51218 0.32744 1.00000
N4 N 0.95565 0.01218 0.67256 1.00000
N5 N 0.47965 0.75000 0.19518 1.00000
N6 N 0.52035 0.25000 0.80482 1.00000
N7 N 0.50897 0.75000 0.57864 1.00000
N8 N 0.49103 0.25000 0.42136 1.00000
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