ThAl2B2O7
Alexandria ALEXAlex-ID: agm002199713 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D7_88_spg5
ThB2O5 Al4B2O9 B6O ThO2
2018-07-16 21:07:38
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002199713).
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 agm002199713
data_agm002199713
_cell_length_a 4.66481
_cell_length_b 4.66481
_cell_length_c 9.10271
_cell_angle_alpha 68.21051
_cell_angle_beta 68.21051
_cell_angle_gamma 60.11469
_cell_volume 155.14333
_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
O1 O 0.41584 0.74318 0.75207 1.00000
O2 O 0.61223 0.00418 0.85186 1.00000
O3 O 0.00612 0.45092 0.77850 1.00000
O4 O 0.62313 0.37687 0.50000 1.00000
O5 O 0.54908 0.99388 0.22150 1.00000
O6 O 0.99582 0.38777 0.14814 1.00000
O7 O 0.25682 0.58416 0.24793 1.00000
B1 B 0.31565 0.33134 0.17486 1.00000
B2 B 0.66866 0.68435 0.82514 1.00000
Al1 Al 0.43941 0.40364 0.69586 1.00000
Al2 Al 0.59636 0.56059 0.30414 1.00000
Th1 Th 0.02088 0.97912 1.00000 1.00000
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