Ba2Ca2Al2H
Alexandria ALEXAlex-ID: agm007011999 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2_49_spg12
Ca8Al3 CaAl2 Ba CaH2
2024-03-06 00:46:28.807064
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007011999).
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 agm007011999
data_agm007011999
_cell_length_a 8.38190
_cell_length_b 8.38190
_cell_length_c 8.38190
_cell_angle_alpha 151.30400
_cell_angle_beta 127.26025
_cell_angle_gamma 61.14360
_cell_volume 223.22862
_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 0.20862 0.70862 0.50000 1.00000
Ba2 Ba 0.79138 0.29138 0.50000 1.00000
Ca1 Ca 0.75698 0.00000 0.75698 1.00000
Ca2 Ca 0.24302 0.00000 0.24302 1.00000
Al1 Al 0.60050 0.60050 0.00000 1.00000
Al2 Al 0.39950 0.39950 0.00000 1.00000
H1 H 0.00000 0.50000 0.50000 1.00000
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