NaAl2CrH8
Alexandria ALEXAlex-ID: agm007206166 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_1267_spg2
AlCrH NaAlH12 NaAlH4
2024-01-28 16:20:00.935354
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007206166).
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 agm007206166
data_agm007206166
_cell_length_a 4.28441
_cell_length_b 5.00004
_cell_length_c 5.40615
_cell_angle_alpha 91.85743
_cell_angle_beta 90.17631
_cell_angle_gamma 92.17705
_cell_volume 115.66621
_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 0.00000 0.00000 0.00000 1.00000
Al1 Al 0.50009 0.50302 0.25497 1.00000
Al2 Al 0.49991 0.49698 0.74503 1.00000
Cr1 Cr 0.00000 0.50000 0.50000 1.00000
H1 H 0.58601 0.71434 0.00546 1.00000
H2 H 0.15060 0.68817 0.26881 1.00000
H3 H 0.41399 0.28566 0.99454 1.00000
H4 H 0.27607 0.26760 0.49136 1.00000
H5 H 0.72393 0.73240 0.50864 1.00000
H6 H 0.16468 0.69752 0.73001 1.00000
H7 H 0.83532 0.30248 0.26999 1.00000
H8 H 0.84940 0.31183 0.73119 1.00000
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