Sr2Ca7H3
Alexandria ALEXAlex-ID: agm101200540 · 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
A2B3C7_819_spg1
CaH2 Sr Ca
2025-05-16 11:46:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101200540).
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 agm101200540
data_agm101200540
_cell_length_a 6.91128
_cell_length_b 6.88457
_cell_length_c 9.83580
_cell_angle_alpha 82.97814
_cell_angle_beta 103.72138
_cell_angle_gamma 119.81468
_cell_volume 394.46030
_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
Sr1 Sr 0.72778 0.30060 0.11168 1.00000
Sr2 Sr 0.36837 0.62348 0.09647 1.00000
Ca1 Ca 0.16170 0.63004 0.43276 1.00000
Ca2 Ca 0.83080 0.95768 0.44894 1.00000
Ca3 Ca 0.05100 0.94562 0.11139 1.00000
Ca4 Ca 0.49255 0.29065 0.45088 1.00000
Ca5 Ca 0.26398 0.26441 0.75939 1.00000
Ca6 Ca 0.91119 0.62504 0.75288 1.00000
Ca7 Ca 0.62293 0.97687 0.75922 1.00000
H1 H 0.90899 0.95772 0.68898 1.00000
H2 H 0.57806 0.29015 0.69297 1.00000
H3 H 0.08265 0.63774 0.19445 1.00000
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