Na2ScGaH8
Alexandria ALEXAlex-ID: agm007259783 · 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
ABC2D8_1911_spg1
NaH ScH3 NaGaH4
2024-02-09 12:15:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007259783).
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 agm007259783
data_agm007259783
_cell_length_a 3.55958
_cell_length_b 6.71335
_cell_length_c 6.62050
_cell_angle_alpha 120.70363
_cell_angle_beta 89.44115
_cell_angle_gamma 103.03563
_cell_volume 131.47142
_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 0.77696 0.47326 0.43889 1.00000
Na2 Na 0.38279 0.49276 0.92719 1.00000
Sc1 Sc 0.06789 0.96352 0.35266 1.00000
Ga1 Ga 0.86743 0.03619 0.91412 1.00000
H1 H 0.75745 0.28658 0.01156 1.00000
H2 H 0.97310 0.69863 0.03389 1.00000
H3 H 0.54357 0.79512 0.78909 1.00000
H4 H 0.17548 0.10175 0.13220 1.00000
H5 H 0.13330 0.03187 0.70258 1.00000
H6 H 0.21330 0.32034 0.53711 1.00000
H7 H 0.49966 0.74537 0.35903 1.00000
H8 H 0.60912 0.05465 0.30168 1.00000
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