Hg6WO8
Alexandria ALEXAlex-ID: agm072140839 · 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
AB6C8_1121_spg1
Hg2WO4 HgO
2024-10-07 01:51:18.535968
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072140839).
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 agm072140839
data_agm072140839
_cell_length_a 6.40268
_cell_length_b 6.66405
_cell_length_c 6.54376
_cell_angle_alpha 96.17645
_cell_angle_beta 92.42999
_cell_angle_gamma 99.72051
_cell_volume 273.07857
_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
Hg1 Hg 0.33577 0.59170 0.17673 1.00000
Hg2 Hg 0.55330 0.16118 0.23272 1.00000
Hg3 Hg 0.05639 0.31684 0.60745 1.00000
Hg4 Hg 0.59977 0.38666 0.73996 1.00000
Hg5 Hg 0.40220 0.86089 0.67920 1.00000
Hg6 Hg 0.83833 0.71534 0.44138 1.00000
W1 W 0.05248 0.06292 0.03825 1.00000
O1 O 0.23785 0.34262 0.95696 1.00000
O2 O 0.88875 0.82592 0.08370 1.00000
O3 O 0.23119 0.12744 0.30115 1.00000
O4 O 0.30951 0.91712 0.97018 1.00000
O5 O 0.97462 0.04070 0.74590 1.00000
O6 O 0.54431 0.81701 0.39789 1.00000
O7 O 0.86066 0.23575 0.14650 1.00000
O8 O 0.11484 0.59806 0.48195 1.00000
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