Th2Mg(BO3)2
Alexandria ALEXAlex-ID: agm002200976 · 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
AB2C2D6_0_spg12
Mg3(BO3)2 B6O MgO ThO2
2018-11-18 20:18:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002200976).
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 agm002200976
data_agm002200976
_cell_length_a 5.01961
_cell_length_b 5.18732
_cell_length_c 6.43337
_cell_angle_alpha 117.18746
_cell_angle_beta 89.99965
_cell_angle_gamma 118.93444
_cell_volume 125.03918
_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
Mg1 Mg 0.50000 0.00000 0.50000 1.00000
B1 B 0.94115 0.88232 0.66936 1.00000
B2 B 0.05885 0.11768 0.33064 1.00000
O1 O 0.76868 0.53736 0.64979 1.00000
O2 O 0.19583 0.90933 0.20503 1.00000
O3 O 0.28647 0.09068 0.79498 1.00000
O4 O 0.80417 0.09067 0.79497 1.00000
O5 O 0.71353 0.90932 0.20502 1.00000
O6 O 0.23132 0.46264 0.35021 1.00000
Th1 Th 0.70247 0.40496 0.20215 1.00000
Th2 Th 0.29753 0.59504 0.79785 1.00000
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