Ca6Cu8H
Alexandria ALEXAlex-ID: agm072887799 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_69_spg148
CaCu5 CaCu CaH2
2024-10-06 12:11:49.647016
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072887799).
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 agm072887799
data_agm072887799
_cell_length_a 6.48557
_cell_length_b 6.65027
_cell_length_c 8.11435
_cell_angle_alpha 86.81013
_cell_angle_beta 113.30664
_cell_angle_gamma 103.18285
_cell_volume 312.71591
_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 0.20994 0.88701 0.82393 1.00000
Ca2 Ca 0.41082 0.22719 0.51642 1.00000
Ca3 Ca 0.25600 0.36966 0.04304 1.00000
Ca4 Ca 0.79006 0.11299 0.17607 1.00000
Ca5 Ca 0.58918 0.77281 0.48358 1.00000
Ca6 Ca 0.74400 0.63034 0.95696 1.00000
Cu1 Cu 0.79710 0.08835 0.81049 1.00000
Cu2 Cu 0.20290 0.91165 0.18951 1.00000
Cu3 Cu 0.88365 0.45223 0.70419 1.00000
Cu4 Cu 0.22051 0.53168 0.62956 1.00000
Cu5 Cu 0.95824 0.16630 0.56757 1.00000
Cu6 Cu 0.11635 0.54777 0.29581 1.00000
Cu7 Cu 0.77949 0.46832 0.37044 1.00000
Cu8 Cu 0.04176 0.83370 0.43243 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
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