Ho2(H3W)3
Alexandria ALEXAlex-ID: agm006197861 · 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_1339_spg1
HoH11 HoH3 W
2024-02-02 01:02:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006197861).
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 agm006197861
data_agm006197861
_cell_length_a 4.90227
_cell_length_b 4.95307
_cell_length_c 6.42646
_cell_angle_alpha 90.68494
_cell_angle_beta 90.35625
_cell_angle_gamma 122.15237
_cell_volume 132.08717
_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
Ho1 Ho 0.37345 0.66468 0.66440 1.00000
Ho2 Ho 0.67888 0.33819 0.34332 1.00000
W1 W 0.34465 0.66773 0.14138 1.00000
W2 W 0.97874 0.02536 0.05469 1.00000
W3 W 0.68811 0.32515 0.84401 1.00000
H1 H 0.72397 0.82917 0.29695 1.00000
H2 H 0.23893 0.80675 0.36826 1.00000
H3 H 0.39565 0.05736 0.05958 1.00000
H4 H 0.85474 0.19115 0.64528 1.00000
H5 H 0.86361 0.64993 0.65890 1.00000
H6 H 0.17937 0.29786 0.29799 1.00000
H7 H 0.37834 0.13785 0.64281 1.00000
H8 H 0.94471 0.62028 0.06708 1.00000
H9 H 0.35685 0.38854 0.91535 1.00000
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