NaGaNiH4
Alexandria ALEXAlex-ID: agm007655032 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4_1414_spg9
NaH7 NaGaH6 Na2NiH6 Ga3Ni2
2024-02-08 04:57:53
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007655032).
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 agm007655032
data_agm007655032
_cell_length_a 4.59918
_cell_length_b 6.47836
_cell_length_c 6.47912
_cell_angle_alpha 81.85841
_cell_angle_beta 64.73543
_cell_angle_gamma 64.73474
_cell_volume 157.68625
_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 0.64989 0.37179 0.49352 1.00000
Na2 Na 0.14988 0.99354 0.87186 1.00000
Ga1 Ga 0.50000 0.84445 0.21951 1.00000
Ga2 Ga 0.99994 0.71956 0.34449 1.00000
Ni1 Ni 0.75875 0.52872 0.88371 1.00000
Ni2 Ni 0.25873 0.38374 0.02873 1.00000
H1 H 0.33867 0.12171 0.12222 1.00000
H2 H 0.21401 0.41696 0.28069 1.00000
H3 H 0.68757 0.30505 0.87080 1.00000
H4 H 0.85114 0.43430 0.10643 1.00000
H5 H 0.35117 0.60647 0.93434 1.00000
H6 H 0.18761 0.37077 0.80505 1.00000
H7 H 0.71400 0.78074 0.91692 1.00000
H8 H 0.83865 0.62221 0.62172 1.00000
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