RbZr12Te15As
Alexandria ALEXAlex-ID: agm021504304 · 空间群: P-6 (#174)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC12D15_1_spg174
RbZr12Te15As
2024-10-26 09:25:42.170457
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021504304).
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 agm021504304
data_agm021504304
_cell_length_a 11.13981
_cell_length_b 11.13981
_cell_length_c 7.90405
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 849.44666
_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 0.00000 0.00000 0.00000 1.00000
Zr1 Zr 0.12586 0.63694 0.00000 1.00000
Zr2 Zr 0.12867 0.64198 0.50000 1.00000
Zr3 Zr 0.36306 0.48892 0.00000 1.00000
Zr4 Zr 0.35802 0.48669 0.50000 1.00000
Zr5 Zr 0.51108 0.87414 0.00000 1.00000
Zr6 Zr 0.51331 0.87133 0.50000 1.00000
Zr7 Zr 0.86655 0.36819 0.76448 1.00000
Zr8 Zr 0.86655 0.36819 0.23552 1.00000
Zr9 Zr 0.63181 0.49836 0.76448 1.00000
Zr10 Zr 0.63181 0.49836 0.23552 1.00000
Zr11 Zr 0.50164 0.13345 0.76448 1.00000
Zr12 Zr 0.50164 0.13345 0.23552 1.00000
Te1 Te 0.05452 0.34927 0.00000 1.00000
Te2 Te 0.04635 0.35025 0.50000 1.00000
Te3 Te 0.65073 0.70525 0.00000 1.00000
Te4 Te 0.64975 0.69610 0.50000 1.00000
Te5 Te 0.29475 0.94548 0.00000 1.00000
Te6 Te 0.30390 0.95365 0.50000 1.00000
Te7 Te 0.94420 0.65848 0.74973 1.00000
Te8 Te 0.94420 0.65848 0.25027 1.00000
Te9 Te 0.34152 0.28572 0.74973 1.00000
Te10 Te 0.34152 0.28572 0.25027 1.00000
Te11 Te 0.71428 0.05580 0.74973 1.00000
Te12 Te 0.71428 0.05580 0.25027 1.00000
Te13 Te 0.66667 0.33333 0.50000 1.00000
Te14 Te 0.33333 0.66667 0.74946 1.00000
Te15 Te 0.33333 0.66667 0.25054 1.00000
As1 As 0.66667 0.33333 0.00000 1.00000
