Pa3CrNi5
Alexandria ALEXAlex-ID: agm072199221 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_1285_spg1
PaNi2 Cr PaNi
2024-09-24 05:26:03.047590
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072199221).
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 agm072199221
data_agm072199221
_cell_length_a 5.39797
_cell_length_b 5.54830
_cell_length_c 5.40918
_cell_angle_alpha 69.60176
_cell_angle_beta 76.50530
_cell_angle_gamma 78.00381
_cell_volume 146.22214
_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
Pa1 Pa 0.01592 0.95438 0.53374 1.00000
Pa2 Pa 0.36290 0.19830 0.84265 1.00000
Pa3 Pa 0.58953 0.70296 0.32884 1.00000
Cr1 Cr 0.03770 0.93761 0.06625 1.00000
Ni1 Ni 0.94147 0.51991 0.01088 1.00000
Ni2 Ni 0.80930 0.34302 0.73652 1.00000
Ni3 Ni 0.18835 0.47114 0.35503 1.00000
Ni4 Ni 0.45109 0.66436 0.87782 1.00000
Ni5 Ni 0.60379 0.20823 0.24831 1.00000
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