CrNi3H2
Alexandria ALEXAlex-ID: agm005688438 · 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
AB2C3_986_spg12
CrNi2 NiH CrH
2023-07-09 21:27:11.371548
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688438).
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 agm005688438
data_agm005688438
_cell_length_a 2.54831
_cell_length_b 5.81166
_cell_length_c 6.79284
_cell_angle_alpha 85.02780
_cell_angle_beta 79.18880
_cell_angle_gamma 77.33553
_cell_volume 96.30276
_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
Cr1 Cr 0.44054 0.44700 0.67191 1.00000
Cr2 Cr 0.55946 0.55300 0.32809 1.00000
Ni1 Ni 0.06100 0.06135 0.81664 1.00000
Ni2 Ni 0.93900 0.93865 0.18336 1.00000
Ni3 Ni 0.69096 0.68877 0.92930 1.00000
Ni4 Ni 0.30904 0.31123 0.07070 1.00000
Ni5 Ni 0.81577 0.80475 0.56370 1.00000
Ni6 Ni 0.18423 0.19525 0.43630 1.00000
H1 H 0.87669 0.36639 0.88022 1.00000
H2 H 0.12331 0.63361 0.11978 1.00000
H3 H 0.62760 0.10785 0.63695 1.00000
H4 H 0.37240 0.89215 0.36305 1.00000
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