YZr4Al3N8
Alexandria ALEXAlex-ID: agm061948166 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_63_spg12
YZr4N5 AlN
2024-10-22 17:19:28.754517
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm061948166).
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 agm061948166
data_agm061948166
_cell_length_a 6.40602
_cell_length_b 6.40602
_cell_length_c 6.40602
_cell_angle_alpha 58.92751
_cell_angle_beta 58.92751
_cell_angle_gamma 58.92751
_cell_volume 181.33784
_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
Y1 Y 0.50000 0.50000 0.50000 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Zr2 Zr 0.50000 0.50000 0.00000 1.00000
Zr3 Zr 0.50000 0.00000 0.50000 1.00000
Zr4 Zr 0.00000 0.50000 0.50000 1.00000
Al1 Al 0.00000 0.50000 0.00000 1.00000
Al2 Al 0.50000 0.00000 0.00000 1.00000
Al3 Al 0.00000 0.00000 0.50000 1.00000
N1 N 0.77572 0.24517 0.24517 1.00000
N2 N 0.24517 0.77572 0.24517 1.00000
N3 N 0.23784 0.23784 0.23784 1.00000
N4 N 0.24517 0.24517 0.77572 1.00000
N5 N 0.75483 0.75483 0.22428 1.00000
N6 N 0.76216 0.76216 0.76216 1.00000
N7 N 0.75483 0.22428 0.75483 1.00000
N8 N 0.22428 0.75483 0.75483 1.00000
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