Er2(H3W)3
Alexandria ALEXAlex-ID: agm006197809 · 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
A2B3C9_506_spg12
ErH3 H2 W
2024-02-01 22:31:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006197809).
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 agm006197809
data_agm006197809
_cell_length_a 4.86018
_cell_length_b 4.72796
_cell_length_c 6.57202
_cell_angle_alpha 92.18857
_cell_angle_beta 90.33236
_cell_angle_gamma 120.50434
_cell_volume 129.96399
_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
Er1 Er 0.33768 0.66814 0.65613 1.00000
Er2 Er 0.67152 0.32885 0.33923 1.00000
W1 W 0.33051 0.64661 0.14617 1.00000
W2 W 0.00699 0.99665 0.99184 1.00000
W3 W 0.68213 0.34759 0.84556 1.00000
H1 H 0.19668 0.79502 0.36408 1.00000
H2 H 0.12638 0.24512 0.26682 1.00000
H3 H 0.65061 0.05037 0.05144 1.00000
H4 H 0.87652 0.73857 0.71510 1.00000
H5 H 0.40218 0.20507 0.62701 1.00000
H6 H 0.61513 0.76803 0.36229 1.00000
H7 H 0.84396 0.21040 0.63825 1.00000
H8 H 0.92769 0.59931 0.08906 1.00000
H9 H 0.33203 0.40028 0.90701 1.00000
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