TaAl(WO4)2
Alexandria ALEXAlex-ID: agm005253372 · 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
ABC2D8_238_spg1
TaAlO4 WO2
2023-05-05 08:27:00.223397
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005253372).
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 agm005253372
data_agm005253372
_cell_length_a 5.22757
_cell_length_b 5.39590
_cell_length_c 5.95768
_cell_angle_alpha 108.38579
_cell_angle_beta 87.02044
_cell_angle_gamma 103.81595
_cell_volume 154.80912
_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
Ta1 Ta 0.95709 0.07252 0.21046 1.00000
Al1 Al 0.64244 0.20196 0.75175 1.00000
W1 W 0.67609 0.59184 0.39411 1.00000
W2 W 0.23128 0.59139 0.04398 1.00000
O1 O 0.61132 0.85567 0.67913 1.00000
O2 O 0.82042 0.31532 0.52055 1.00000
O3 O 0.60432 0.83363 0.17903 1.00000
O4 O 0.83007 0.32211 0.04261 1.00000
O5 O 0.10633 0.86670 0.94142 1.00000
O6 O 0.37220 0.34413 0.78651 1.00000
O7 O 0.29786 0.37973 0.27057 1.00000
O8 O 0.05067 0.82110 0.35836 1.00000
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