PrIn(TcO4)2
Alexandria ALEXAlex-ID: agm004897359 · 空间群: I-4 (#82)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_5_spg82
Pr(TcO4)2 Pr5(TcO6)2 In2O3 TcO2
2023-01-07 14:01:54.237197
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004897359).
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 agm004897359
data_agm004897359
_cell_length_a 5.24992
_cell_length_b 5.24992
_cell_length_c 6.81378
_cell_angle_alpha 112.65882
_cell_angle_beta 112.65882
_cell_angle_gamma 90.00000
_cell_volume 157.47996
_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 0.75000 0.25000 0.50000 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
Tc1 Tc 0.50000 0.50000 0.00000 1.00000
Tc2 Tc 0.25000 0.75000 0.50000 1.00000
O1 O 0.75580 0.83049 0.16245 1.00000
O2 O 0.40665 0.33196 0.16245 1.00000
O3 O 0.58906 0.67716 0.67525 1.00000
O4 O 0.08619 0.99809 0.67525 1.00000
O5 O 0.00191 0.41094 0.32475 1.00000
O6 O 0.32284 0.91381 0.32475 1.00000
O7 O 0.16951 0.59335 0.83755 1.00000
O8 O 0.66804 0.24420 0.83755 1.00000
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