NaEr(H2Au)4
Alexandria ALEXAlex-ID: agm007045331 · 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
ABC4D8_859_spg1
ErAu4 ErH3 NaH6Au H6Au
2025-05-27 08:38:21
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007045331).
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 agm007045331
data_agm007045331
_cell_length_a 6.08941
_cell_length_b 6.22646
_cell_length_c 5.37715
_cell_angle_alpha 73.49586
_cell_angle_beta 81.08300
_cell_angle_gamma 64.43668
_cell_volume 176.21803
_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 0.20690 0.48960 0.57423 1.00000
Er1 Er 0.87687 0.00817 0.97737 1.00000
H1 H 0.20086 0.77372 0.76523 1.00000
H2 H 0.14667 0.18214 0.87546 1.00000
H3 H 0.19079 0.78731 0.21648 1.00000
H4 H 0.85087 0.76531 0.76696 1.00000
H5 H 0.71773 0.41068 0.00852 1.00000
H6 H 0.80181 0.70091 0.28929 1.00000
H7 H 0.95935 0.23482 0.60538 1.00000
H8 H 0.38515 0.14515 0.41711 1.00000
Au1 Au 0.79066 0.36860 0.34351 1.00000
Au2 Au 0.29749 0.11867 0.14110 1.00000
Au3 Au 0.41261 0.61473 0.99829 1.00000
Au4 Au 0.66225 0.90018 0.52107 1.00000
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