Zr4AlMo3N8
Alexandria ALEXAlex-ID: agm049375701 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D8_20_spg12
ZrMoN2 AlN ZrN
2024-10-15 06:09:02.061271
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm049375701).
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}
}
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# CIF generated by HEAS from Alexandria entry agm049375701
data_agm049375701
_cell_length_a 6.19494
_cell_length_b 6.19494
_cell_length_c 6.19494
_cell_angle_alpha 62.26733
_cell_angle_beta 62.26733
_cell_angle_gamma 62.26733
_cell_volume 176.62032
_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
Zr1 Zr 0.50000 0.50000 0.50000 1.00000
Zr2 Zr 0.50000 0.00000 0.00000 1.00000
Zr3 Zr 0.00000 0.00000 0.50000 1.00000
Zr4 Zr 0.00000 0.50000 0.00000 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
Mo1 Mo 0.50000 0.50000 0.00000 1.00000
Mo2 Mo 0.50000 0.00000 0.50000 1.00000
Mo3 Mo 0.00000 0.50000 0.50000 1.00000
N1 N 0.76818 0.23299 0.76818 1.00000
N2 N 0.76818 0.76818 0.23299 1.00000
N3 N 0.74712 0.74712 0.74712 1.00000
N4 N 0.23299 0.76818 0.76818 1.00000
N5 N 0.76701 0.23182 0.23182 1.00000
N6 N 0.25288 0.25288 0.25288 1.00000
N7 N 0.23182 0.23182 0.76701 1.00000
N8 N 0.23182 0.76701 0.23182 1.00000
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