Ca2Hf(CrH4)3
Alexandria ALEXAlex-ID: agm006702002 · 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
AB2C3D12_24_spg166
CaCrH5 CaHfH5 CrH
2024-01-27 05:25:45.744446
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006702002).
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 agm006702002
data_agm006702002
_cell_length_a 5.88706
_cell_length_b 5.88706
_cell_length_c 5.88706
_cell_angle_alpha 61.98750
_cell_angle_beta 61.98750
_cell_angle_gamma 61.98750
_cell_volume 150.68549
_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 0.61424 0.61424 0.61424 1.00000
Ca2 Ca 0.38576 0.38576 0.38576 1.00000
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
Cr1 Cr 0.00000 0.50000 0.00000 1.00000
Cr2 Cr 0.50000 0.00000 0.00000 1.00000
Cr3 Cr 0.00000 0.00000 0.50000 1.00000
H1 H 0.32029 0.32029 0.84585 1.00000
H2 H 0.86926 0.86926 0.40544 1.00000
H3 H 0.86926 0.40544 0.86926 1.00000
H4 H 0.32029 0.84585 0.32029 1.00000
H5 H 0.40544 0.86926 0.86926 1.00000
H6 H 0.84585 0.32029 0.32029 1.00000
H7 H 0.67971 0.67971 0.15415 1.00000
H8 H 0.13074 0.13074 0.59456 1.00000
H9 H 0.13074 0.59456 0.13074 1.00000
H10 H 0.67971 0.15415 0.67971 1.00000
H11 H 0.59456 0.13074 0.13074 1.00000
H12 H 0.15415 0.67971 0.67971 1.00000
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