RbTcO4
Alexandria ALEXAlex-ID: agm005753779 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_2307_spg14
RbTcO4
2023-07-31 00:12:44.588504
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753779).
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 agm005753779
data_agm005753779
_cell_length_a 7.84778
_cell_length_b 8.01783
_cell_length_c 8.31258
_cell_angle_alpha 89.99999
_cell_angle_beta 89.99999
_cell_angle_gamma 103.13672
_cell_volume 509.35804
_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
Rb1 Rb 0.39680 0.22579 0.84610 1.00000
Rb2 Rb 0.10320 0.27421 0.34610 1.00000
Rb3 Rb 0.89680 0.72579 0.65390 1.00000
Rb4 Rb 0.60320 0.77421 0.15390 1.00000
Tc1 Tc 0.88571 0.19309 0.83626 1.00000
Tc2 Tc 0.61429 0.30691 0.33626 1.00000
Tc3 Tc 0.38571 0.69309 0.66374 1.00000
Tc4 Tc 0.11429 0.80691 0.16374 1.00000
O1 O 0.71086 0.02806 0.89313 1.00000
O2 O 0.99091 0.12599 0.67169 1.00000
O3 O 0.69749 0.13023 0.28534 1.00000
O4 O 0.46410 0.25553 0.49318 1.00000
O5 O 0.80251 0.36977 0.78534 1.00000
O6 O 0.03590 0.24447 0.99318 1.00000
O7 O 0.50909 0.37401 0.17169 1.00000
O8 O 0.78914 0.47194 0.39313 1.00000
O9 O 0.21086 0.52806 0.60687 1.00000
O10 O 0.49091 0.62599 0.82831 1.00000
O11 O 0.96410 0.75553 0.00682 1.00000
O12 O 0.19749 0.63023 0.21466 1.00000
O13 O 0.53590 0.74447 0.50682 1.00000
O14 O 0.30251 0.86977 0.71466 1.00000
O15 O 0.00909 0.87401 0.32831 1.00000
O16 O 0.28914 0.97194 0.10687 1.00000
