RbTl(InI4)2
Alexandria ALEXAlex-ID: agm019676196 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_282_spg2
TlInI4 RbInI4
2024-12-23 11:39:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019676196).
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 agm019676196
data_agm019676196
_cell_length_a 8.12072
_cell_length_b 8.69669
_cell_length_c 9.39648
_cell_angle_alpha 85.34401
_cell_angle_beta 81.79143
_cell_angle_gamma 76.97511
_cell_volume 639.08725
_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 0.50000 0.50000 1.00000
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
In1 In 0.39111 0.81999 0.30679 1.00000
In2 In 0.60889 0.18001 0.69321 1.00000
I1 I 0.75693 0.86849 0.76035 1.00000
I2 I 0.26051 0.63972 0.13698 1.00000
I3 I 0.25846 0.23149 0.76412 1.00000
I4 I 0.24307 0.13151 0.23965 1.00000
I5 I 0.73949 0.36028 0.86302 1.00000
I6 I 0.74154 0.76851 0.23588 1.00000
I7 I 0.68538 0.27172 0.40943 1.00000
I8 I 0.31462 0.72828 0.59057 1.00000
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