Ba7In2H3
Alexandria ALEXAlex-ID: agm101412581 · 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_727_spg1
Ba9In4H Ba3In BaH2
2025-05-16 11:41:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101412581).
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 agm101412581
data_agm101412581
_cell_length_a 7.36411
_cell_length_b 7.37800
_cell_length_c 11.24626
_cell_angle_alpha 79.37763
_cell_angle_beta 110.56272
_cell_angle_gamma 120.82330
_cell_volume 491.28974
_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
Ba1 Ba 0.97020 0.13452 0.49041 1.00000
Ba2 Ba 0.49094 0.44008 0.27846 1.00000
Ba3 Ba 0.82563 0.16293 0.08430 1.00000
Ba4 Ba 0.16244 0.81938 0.25653 1.00000
Ba5 Ba 0.17871 0.12134 0.89343 1.00000
Ba6 Ba 0.79813 0.53317 0.71756 1.00000
Ba7 Ba 0.45118 0.80949 0.69298 1.00000
In1 In 0.69035 0.61385 0.98956 1.00000
In2 In 0.29136 0.67517 0.98550 1.00000
H1 H 0.18961 0.14258 0.11847 1.00000
H2 H 0.10242 0.13269 0.30640 1.00000
H3 H 0.84904 0.91480 0.68641 1.00000
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