TbPr(AsO4)2
Alexandria ALEXAlex-ID: agm063368520 · 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
ABC2D8_249_spg5
TbAsO4 PrAsO4
2024-12-01 15:15:20.880339
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm063368520).
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 agm063368520
data_agm063368520
_cell_length_a 4.67672
_cell_length_b 4.67672
_cell_length_c 8.26897
_cell_angle_alpha 89.15191
_cell_angle_beta 90.84809
_cell_angle_gamma 109.81545
_cell_volume 170.11995
_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
Tb1 Tb 0.93379 0.93379 0.50000 1.00000
Pr1 Pr 0.93681 0.93681 0.00000 1.00000
As1 As 0.38730 0.60820 0.74250 1.00000
As2 As 0.60820 0.38730 0.25750 1.00000
O1 O 0.24112 0.14251 0.26109 1.00000
O2 O 0.37002 0.80760 0.56792 1.00000
O3 O 0.36887 0.77706 0.92475 1.00000
O4 O 0.77706 0.36887 0.07525 1.00000
O5 O 0.80760 0.37002 0.43208 1.00000
O6 O 0.65488 0.77178 0.25767 1.00000
O7 O 0.14251 0.24112 0.73891 1.00000
O8 O 0.77178 0.65488 0.74233 1.00000
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