PaTl(BO4)2
Alexandria ALEXAlex-ID: agm004884567 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_329_spg12
TlBO3 PaBO4 PaO6 B2O3
2022-08-10 07:25:11.802756
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004884567).
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 agm004884567
data_agm004884567
_cell_length_a 4.82851
_cell_length_b 4.82851
_cell_length_c 7.22379
_cell_angle_alpha 93.40013
_cell_angle_beta 93.40013
_cell_angle_gamma 66.20169
_cell_volume 153.71177
_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
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.00000 0.00000 0.50000 1.00000
B1 B 0.65190 0.65190 0.25202 1.00000
B2 B 0.34810 0.34810 0.74798 1.00000
O1 O 0.68142 0.22140 0.76462 1.00000
O2 O 0.76130 0.76130 0.09793 1.00000
O3 O 0.73582 0.73582 0.44016 1.00000
O4 O 0.26418 0.26418 0.55984 1.00000
O5 O 0.23870 0.23870 0.90207 1.00000
O6 O 0.22140 0.68142 0.76462 1.00000
O7 O 0.77860 0.31858 0.23538 1.00000
O8 O 0.31858 0.77860 0.23538 1.00000
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