Ca2HgPbBr8
Alexandria ALEXAlex-ID: agm004909005 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_356_spg65
HgBr2 Ca3PbBr8 CaPbBr4
2022-12-19 06:18:55.935594
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004909005).
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 agm004909005
data_agm004909005
_cell_length_a 7.04531
_cell_length_b 6.68398
_cell_length_c 8.80789
_cell_angle_alpha 89.99862
_cell_angle_beta 90.00023
_cell_angle_gamma 89.69439
_cell_volume 414.76427
_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
Ca1 Ca 0.50001 0.50002 0.75776 1.00000
Ca2 Ca 0.49999 0.49998 0.24224 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
Pb1 Pb 0.00000 0.00000 0.50000 1.00000
Br1 Br 0.15954 0.76283 0.23439 1.00000
Br2 Br 0.65994 0.73767 0.00001 1.00000
Br3 Br 0.84047 0.23725 0.23444 1.00000
Br4 Br 0.84046 0.23717 0.76561 1.00000
Br5 Br 0.34006 0.26233 0.99999 1.00000
Br6 Br 0.15953 0.76275 0.76556 1.00000
Br7 Br 0.65295 0.72515 0.49998 1.00000
Br8 Br 0.34705 0.27485 0.50002 1.00000
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