CaPr2Hf3N6
Alexandria ALEXAlex-ID: agm030991634 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_125_spg2
PrHfN2 CaHfN2
2025-02-25 06:43:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm030991634).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm030991634
data_agm030991634
_cell_length_a 7.67342
_cell_length_b 7.67342
_cell_length_c 6.91339
_cell_angle_alpha 74.51533
_cell_angle_beta 105.48467
_cell_angle_gamma 154.85946
_cell_volume 166.34385
_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
Ca1 Ca 0.50000 0.50000 0.50000 1.00000
Pr1 Pr 0.16557 0.83443 0.83068 1.00000
Pr2 Pr 0.83443 0.16557 0.16932 1.00000
Hf1 Hf 0.50000 0.50000 0.00000 1.00000
Hf2 Hf 0.16416 0.83584 0.33339 1.00000
Hf3 Hf 0.83584 0.16416 0.66661 1.00000
N1 N 0.67395 0.32605 0.55695 1.00000
N2 N 0.34395 0.65605 0.89270 1.00000
N3 N 0.32605 0.67395 0.44305 1.00000
N4 N 0.00921 0.99079 0.22973 1.00000
N5 N 0.99079 0.00921 0.77027 1.00000
N6 N 0.65605 0.34395 0.10730 1.00000
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