PrTm3(BO3)4
Alexandria ALEXAlex-ID: agm011687656 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D12_60_spg2
TmBO3 PrBO3
2024-04-06 16:25:03
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011687656).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm011687656
data_agm011687656
_cell_length_a 5.00531
_cell_length_b 6.29498
_cell_length_c 8.06429
_cell_angle_alpha 106.78798
_cell_angle_beta 90.11844
_cell_angle_gamma 90.00852
_cell_volume 243.26268
_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
Pr1 Pr 0.00000 0.00000 0.00000 1.00000
Tm1 Tm 0.50000 0.50000 0.50000 1.00000
Tm2 Tm 0.00000 0.00000 0.50000 1.00000
Tm3 Tm 0.50000 0.50000 0.00000 1.00000
B1 B 0.50165 0.00219 0.74178 1.00000
B2 B 0.99868 0.50701 0.25388 1.00000
B3 B 0.49835 0.99781 0.25822 1.00000
B4 B 0.00132 0.49299 0.74612 1.00000
O1 O 0.77750 0.00019 0.73534 1.00000
O2 O 0.27707 0.49642 0.25059 1.00000
O3 O 0.86251 0.64202 0.39547 1.00000
O4 O 0.37685 0.14690 0.88326 1.00000
O5 O 0.35316 0.85745 0.61147 1.00000
O6 O 0.85406 0.37877 0.11350 1.00000
O7 O 0.22250 0.99981 0.26466 1.00000
O8 O 0.72293 0.50358 0.74942 1.00000
O9 O 0.13749 0.35798 0.60453 1.00000
O10 O 0.62315 0.85310 0.11674 1.00000
O11 O 0.64684 0.14255 0.38853 1.00000
O12 O 0.14594 0.62123 0.88650 1.00000
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