NaCa2H
Alexandria ALEXAlex-ID: agm006589613 · 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
ABC2_7858_spg44
CaH2 Na Ca
2024-03-01 21:30:58.098650
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006589613).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm006589613
data_agm006589613
_cell_length_a 8.91539
_cell_length_b 8.91539
_cell_length_c 8.91539
_cell_angle_alpha 153.88333
_cell_angle_beta 129.77804
_cell_angle_gamma 57.47179
_cell_volume 238.31477
_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
Na1 Na 0.64033 0.64033 0.00000 1.00000
Na2 Na 0.35967 0.35967 0.00000 1.00000
Ca1 Ca 0.77556 0.00000 0.77556 1.00000
Ca2 Ca 0.83090 0.33090 0.50000 1.00000
Ca3 Ca 0.16910 0.66910 0.50000 1.00000
Ca4 Ca 0.22444 0.00000 0.22444 1.00000
H1 H 0.10013 0.10013 0.00000 1.00000
H2 H 0.89987 0.89987 0.00000 1.00000
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