RbTc3(Se2Br)2
Alexandria ALEXAlex-ID: agm035290672 · 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
AB2C3D4_17_spg14
RbTc3(Se2Br)2
2024-10-02 10:06:51.836679
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm035290672).
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 agm035290672
data_agm035290672
_cell_length_a 19.43555
_cell_length_b 6.63076
_cell_length_c 10.22443
_cell_angle_alpha 73.06651
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1260.51862
_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 0.82394 0.37746 0.03943 1.00000
Rb2 Rb 0.67606 0.37746 0.53943 1.00000
Rb3 Rb 0.17606 0.62254 0.96057 1.00000
Rb4 Rb 0.32394 0.62254 0.46057 1.00000
Tc1 Tc 0.57710 0.38252 0.10480 1.00000
Tc2 Tc 0.92290 0.38252 0.60480 1.00000
Tc3 Tc 0.42290 0.61748 0.89520 1.00000
Tc4 Tc 0.07710 0.61748 0.39520 1.00000
Tc5 Tc 0.55900 0.63550 0.85591 1.00000
Tc6 Tc 0.94100 0.63550 0.35591 1.00000
Tc7 Tc 0.44100 0.36450 0.14409 1.00000
Tc8 Tc 0.05900 0.36450 0.64409 1.00000
Tc9 Tc 0.50509 0.73205 0.06602 1.00000
Tc10 Tc 0.99491 0.73205 0.56602 1.00000
Tc11 Tc 0.49491 0.26795 0.93398 1.00000
Tc12 Tc 0.00509 0.26795 0.43398 1.00000
Se1 Se 0.63304 0.73894 0.02739 1.00000
Se2 Se 0.86696 0.73894 0.52739 1.00000
Se3 Se 0.36696 0.26106 0.97261 1.00000
Se4 Se 0.13304 0.26106 0.47261 1.00000
Se5 Se 0.62328 0.29281 0.89881 1.00000
Se6 Se 0.87672 0.29281 0.39881 1.00000
Se7 Se 0.37672 0.70719 0.10119 1.00000
Se8 Se 0.12328 0.70719 0.60119 1.00000
Se9 Se 0.51352 0.03571 0.18506 1.00000
Se10 Se 0.98648 0.03571 0.68506 1.00000
Se11 Se 0.48648 0.96429 0.81494 1.00000
Se12 Se 0.01352 0.96429 0.31494 1.00000
Se13 Se 0.52186 0.48052 0.30173 1.00000
Se14 Se 0.97814 0.48052 0.80173 1.00000
Se15 Se 0.47814 0.51948 0.69827 1.00000
Se16 Se 0.02186 0.51948 0.19827 1.00000
Br1 Br 0.68473 0.21810 0.25009 1.00000
Br2 Br 0.81527 0.21810 0.75009 1.00000
Br3 Br 0.31527 0.78190 0.74991 1.00000
Br4 Br 0.18473 0.78190 0.24991 1.00000
Br5 Br 0.64113 0.81821 0.65387 1.00000
Br6 Br 0.85887 0.81821 0.15387 1.00000
Br7 Br 0.35887 0.18179 0.34613 1.00000
Br8 Br 0.14113 0.18179 0.84613 1.00000
