Na3GaH
Alexandria ALEXAlex-ID: agm073033573 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_94_spg182
Na7Ga13 Na NaH
2024-10-29 01:56:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073033573).
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 agm073033573
data_agm073033573
_cell_length_a 6.72334
_cell_length_b 6.72334
_cell_length_c 5.53937
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 216.85102
_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 0.16338 0.32676 0.75000 1.00000
Na2 Na 0.83662 0.67324 0.25000 1.00000
Na3 Na 0.83662 0.16338 0.25000 1.00000
Na4 Na 0.16338 0.83662 0.75000 1.00000
Na5 Na 0.67324 0.83662 0.75000 1.00000
Na6 Na 0.32676 0.16338 0.25000 1.00000
Ga1 Ga 0.33333 0.66667 0.25000 1.00000
Ga2 Ga 0.66667 0.33333 0.75000 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
H2 H 0.00000 0.00000 0.50000 1.00000
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