Hf3ZrN
Alexandria ALEXAlex-ID: agm005771870 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_1674_spg8
Hf3N Zr
2023-07-05 03:44:55.610774
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005771870).
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 agm005771870
data_agm005771870
_cell_length_a 5.65461
_cell_length_b 6.10855
_cell_length_c 6.10863
_cell_angle_alpha 63.69201
_cell_angle_beta 89.90842
_cell_angle_gamma 89.90733
_cell_volume 189.14629
_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 0.58057 0.52551 0.66002 1.00000
Hf2 Hf 0.92955 0.77085 0.90534 1.00000
Hf3 Hf 0.40874 0.01617 0.66340 1.00000
Hf4 Hf 0.40877 0.52892 0.15065 1.00000
Hf5 Hf 0.10101 0.27160 0.90669 1.00000
Hf6 Hf 0.10101 0.77216 0.40610 1.00000
Zr1 Zr 0.58443 0.01943 0.15394 1.00000
Zr2 Zr 0.90465 0.27300 0.40752 1.00000
N1 N 0.25135 0.64077 0.77526 1.00000
N2 N 0.24685 0.90210 0.03660 1.00000
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