Rb2Ca3Br7
Alexandria ALEXAlex-ID: agm101722091 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C7_1224_spg1
Rb2Ca3Br8 RbCaBr3 Ca
2025-05-15 17:29:40
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101722091).
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 agm101722091
data_agm101722091
_cell_length_a 7.84867
_cell_length_b 8.77893
_cell_length_c 10.81300
_cell_angle_alpha 95.96827
_cell_angle_beta 109.16445
_cell_angle_gamma 115.98804
_cell_volume 605.05084
_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 0.82215 0.34086 0.17519 1.00000
Rb2 Rb 0.37350 0.54116 0.96789 1.00000
Ca1 Ca 0.99818 0.97642 0.96027 1.00000
Ca2 Ca 0.21204 0.98068 0.32731 1.00000
Ca3 Ca 0.45787 0.96187 0.68215 1.00000
Br1 Br 0.06925 0.71139 0.45620 1.00000
Br2 Br 0.35926 0.26789 0.20985 1.00000
Br3 Br 0.81216 0.94507 0.16731 1.00000
Br4 Br 0.12381 0.73844 0.08357 1.00000
Br5 Br 0.59224 0.71301 0.75129 1.00000
Br6 Br 0.87406 0.22704 0.87243 1.00000
Br7 Br 0.30546 0.09619 0.84654 1.00000
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