CsRb2(TlBr2)3
Alexandria ALEXAlex-ID: agm040323220 · 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
AB2C3D6_1_spg12
RbTl3Br4 RbTlBr2 CsBr
2025-02-04 08:38:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040323220).
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 agm040323220
data_agm040323220
_cell_length_a 8.52391
_cell_length_b 8.52391
_cell_length_c 8.47478
_cell_angle_alpha 80.34401
_cell_angle_beta 99.65599
_cell_angle_gamma 60.05093
_cell_volume 502.66348
_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
Cs1 Cs 0.00000 0.00000 0.50000 1.00000
Rb1 Rb 0.33314 0.33314 0.50000 1.00000
Rb2 Rb 0.66686 0.66686 0.50000 1.00000
Tl1 Tl 0.16621 0.16621 0.00000 1.00000
Tl2 Tl 0.83379 0.83379 0.00000 1.00000
Tl3 Tl 0.50000 0.50000 0.00000 1.00000
Br1 Br 0.43182 0.91221 0.76328 1.00000
Br2 Br 0.25748 0.74252 0.24015 1.00000
Br3 Br 0.56818 0.08779 0.23672 1.00000
Br4 Br 0.08779 0.56818 0.76328 1.00000
Br5 Br 0.74252 0.25748 0.75985 1.00000
Br6 Br 0.91221 0.43182 0.23672 1.00000
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