RbTe8Ir5
Alexandria ALEXAlex-ID: agm006116022 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C8_116_spg12
Rb2Te Te2Ir Ir
2023-08-13 18:17:58.583637
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006116022).
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}
}
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# CIF generated by HEAS from Alexandria entry agm006116022
data_agm006116022
_cell_length_a 4.08150
_cell_length_b 9.18749
_cell_length_c 10.62433
_cell_angle_alpha 104.74199
_cell_angle_beta 101.07436
_cell_angle_gamma 89.99998
_cell_volume 377.60834
_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 0.49962 0.50000 0.99925 1.00000
Te1 Te 0.23993 0.14964 0.47987 1.00000
Te2 Te 0.76011 0.85032 0.52023 1.00000
Te3 Te 0.17889 0.47717 0.35778 1.00000
Te4 Te 0.82116 0.52282 0.64233 1.00000
Te5 Te 0.09064 0.84012 0.18129 1.00000
Te6 Te 0.90940 0.15984 0.81881 1.00000
Te7 Te 0.42848 0.84914 0.85696 1.00000
Te8 Te 0.57160 0.15096 0.14319 1.00000
Ir1 Ir 0.29336 0.68621 0.58672 1.00000
Ir2 Ir 0.70671 0.31376 0.41341 1.00000
Ir3 Ir 0.33922 0.01380 0.67844 1.00000
Ir4 Ir 0.66083 0.98619 0.32166 1.00000
Ir5 Ir 0.00004 0.00003 0.00009 1.00000
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