Y(TcO4)3
Alexandria ALEXAlex-ID: agm079297741 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C12_473_spg1
Y(TcO4)3
2025-03-10 15:41:45.908844
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079297741).
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 agm079297741
data_agm079297741
_cell_length_a 6.15664
_cell_length_b 7.38625
_cell_length_c 8.62888
_cell_angle_alpha 99.11343
_cell_angle_beta 109.99329
_cell_angle_gamma 102.83390
_cell_volume 347.57592
_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
Y1 Y 0.11303 0.11411 0.98606 1.00000
Tc1 Tc 0.81763 0.31375 0.28284 1.00000
Tc2 Tc 0.42537 0.98114 0.66086 1.00000
Tc3 Tc 0.33579 0.68135 0.06130 1.00000
O1 O 0.37015 0.08407 0.49281 1.00000
O2 O 0.49579 0.74720 0.27709 1.00000
O3 O 0.12536 0.81368 0.00744 1.00000
O4 O 0.74245 0.04280 0.77834 1.00000
O5 O 0.18616 0.43111 0.99224 1.00000
O6 O 0.88931 0.54115 0.25578 1.00000
O7 O 0.49934 0.21053 0.18580 1.00000
O8 O 0.53540 0.73801 0.96559 1.00000
O9 O 0.91823 0.32435 0.49576 1.00000
O10 O 0.30622 0.73730 0.58257 1.00000
O11 O 0.28350 0.06519 0.79256 1.00000
O12 O 0.95625 0.17425 0.18295 1.00000
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