YMn(CrH4)2
Alexandria ALEXAlex-ID: agm007465720 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_37_spg148
MnCrH2 YH3 H2 CrH
2025-05-27 07:06:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007465720).
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 agm007465720
data_agm007465720
_cell_length_a 4.51266
_cell_length_b 4.40833
_cell_length_c 5.91123
_cell_angle_alpha 69.72359
_cell_angle_beta 67.62019
_cell_angle_gamma 59.23986
_cell_volume 91.71774
_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 0.49691 0.49939 0.49980 1.00000
Mn1 Mn 0.94787 0.00002 0.00001 1.00000
Cr1 Cr 0.64069 0.73166 0.90516 1.00000
Cr2 Cr 0.27817 0.26860 0.09494 1.00000
H1 H 0.08358 0.35679 0.38199 1.00000
H2 H 0.34163 0.62534 0.87604 1.00000
H3 H 0.82192 0.64269 0.61838 1.00000
H4 H 0.84391 0.37531 0.12340 1.00000
H5 H 0.89524 0.95133 0.72693 1.00000
H6 H 0.26626 0.85791 0.18584 1.00000
H7 H 0.30944 0.14257 0.81421 1.00000
H8 H 0.57438 0.04840 0.27329 1.00000
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