K5Rb2TaAs4
Alexandria ALEXAlex-ID: agm020092604 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4D5_8_spg62
Rb7TaAs4 K7TaAs4
2024-11-15 08:00:41.459224
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020092604).
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 agm020092604
data_agm020092604
_cell_length_a 8.56903
_cell_length_b 10.41322
_cell_length_c 18.81974
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1679.30778
_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
K1 K 0.94384 0.75000 0.99283 1.00000
K2 K 0.05616 0.25000 0.00717 1.00000
K3 K 0.44384 0.25000 0.50717 1.00000
K4 K 0.55616 0.75000 0.49283 1.00000
K5 K 0.19881 0.53150 0.91116 1.00000
K6 K 0.80119 0.46850 0.08884 1.00000
K7 K 0.69881 0.46850 0.58884 1.00000
K8 K 0.80119 0.03150 0.08884 1.00000
K9 K 0.30119 0.53150 0.41116 1.00000
K10 K 0.19881 0.96850 0.91116 1.00000
K11 K 0.30119 0.96850 0.41116 1.00000
K12 K 0.69881 0.03150 0.58884 1.00000
K13 K 0.01468 0.54645 0.73517 1.00000
K14 K 0.98532 0.45355 0.26483 1.00000
K15 K 0.51468 0.45355 0.76483 1.00000
K16 K 0.98532 0.04645 0.26483 1.00000
K17 K 0.48532 0.54645 0.23517 1.00000
K18 K 0.01468 0.95355 0.73517 1.00000
K19 K 0.48532 0.95355 0.23517 1.00000
K20 K 0.51468 0.04645 0.76483 1.00000
Rb1 Rb 0.68621 0.75000 0.84080 1.00000
Rb2 Rb 0.31379 0.25000 0.15920 1.00000
Rb3 Rb 0.18621 0.25000 0.65920 1.00000
Rb4 Rb 0.81379 0.75000 0.34080 1.00000
Rb5 Rb 0.02077 0.75000 0.54425 1.00000
Rb6 Rb 0.97923 0.25000 0.45575 1.00000
Rb7 Rb 0.52077 0.25000 0.95575 1.00000
Rb8 Rb 0.47923 0.75000 0.04425 1.00000
Ta1 Ta 0.40014 0.75000 0.66249 1.00000
Ta2 Ta 0.59986 0.25000 0.33751 1.00000
Ta3 Ta 0.90014 0.25000 0.83751 1.00000
Ta4 Ta 0.09986 0.75000 0.16249 1.00000
As1 As 0.69527 0.75000 0.66272 1.00000
As2 As 0.30473 0.25000 0.33728 1.00000
As3 As 0.19527 0.25000 0.83728 1.00000
As4 As 0.80473 0.75000 0.16272 1.00000
As5 As 0.30395 0.75000 0.78912 1.00000
As6 As 0.69605 0.25000 0.21088 1.00000
As7 As 0.80395 0.25000 0.71088 1.00000
As8 As 0.19605 0.75000 0.28912 1.00000
As9 As 0.31396 0.54870 0.59667 1.00000
As10 As 0.68604 0.45130 0.40333 1.00000
As11 As 0.81396 0.45130 0.90333 1.00000
As12 As 0.68604 0.04870 0.40333 1.00000
As13 As 0.18604 0.54870 0.09667 1.00000
As14 As 0.31396 0.95130 0.59667 1.00000
As15 As 0.18604 0.95130 0.09667 1.00000
As16 As 0.81396 0.04870 0.90333 1.00000
