MgTl2Pb16(Br9O4)2
Alexandria ALEXAlex-ID: agm005276755 · 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
AB2C8D16E18_0_spg1
Tl2Pb3Br8 TlPb8Br9O4 PbBr2 MgO Pb
2024-10-09 22:18:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005276755).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005276755
data_agm005276755
_cell_length_a 8.43097
_cell_length_b 12.70947
_cell_length_c 12.77144
_cell_angle_alpha 90.47718
_cell_angle_beta 89.12710
_cell_angle_gamma 90.41000
_cell_volume 1368.25983
_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
Mg1 Mg 0.75886 0.38232 0.94068 1.00000
Tl1 Tl 0.65953 0.75669 0.74895 1.00000
Tl2 Tl 0.27778 0.24516 0.25740 1.00000
Pb1 Pb 0.91340 0.27227 0.10915 1.00000
Pb2 Pb 0.35828 0.19170 0.60475 1.00000
Pb3 Pb 0.18933 0.67345 0.01366 1.00000
Pb4 Pb 0.63301 0.39366 0.67622 1.00000
Pb5 Pb 0.65398 0.13494 0.80311 1.00000
Pb6 Pb 0.64613 0.80600 0.38389 1.00000
Pb7 Pb 0.17462 0.82955 0.47481 1.00000
Pb8 Pb 0.83219 0.97911 0.16743 1.00000
Pb9 Pb 0.35672 0.61459 0.29842 1.00000
Pb10 Pb 0.16537 0.47867 0.65343 1.00000
Pb11 Pb 0.82514 0.16397 0.51429 1.00000
Pb12 Pb 0.36403 0.88663 0.19330 1.00000
Pb13 Pb 0.33583 0.31129 0.86799 1.00000
Pb14 Pb 0.18524 0.01741 0.81903 1.00000
Pb15 Pb 0.65756 0.69519 0.11312 1.00000
Pb16 Pb 0.82000 0.52000 0.33213 1.00000
Br1 Br 0.89442 0.86618 0.96252 1.00000
Br2 Br 0.15745 0.12003 0.03205 1.00000
Br3 Br 0.13389 0.46626 0.12809 1.00000
Br4 Br 0.60915 0.43830 0.11910 1.00000
Br5 Br 0.39506 0.56937 0.85740 1.00000
Br6 Br 0.38724 0.63086 0.55862 1.00000
Br7 Br 0.10310 0.36706 0.45503 1.00000
Br8 Br 0.11581 0.03210 0.36661 1.00000
Br9 Br 0.60486 0.06313 0.36879 1.00000
Br10 Br 0.00613 0.74734 0.24681 1.00000
Br11 Br 0.87633 0.96509 0.63238 1.00000
Br12 Br 0.38925 0.92985 0.62578 1.00000
Br13 Br 0.88007 0.54809 0.85702 1.00000
Br14 Br 0.59663 0.36905 0.42263 1.00000
Br15 Br 0.39704 0.86980 0.92553 1.00000
Br16 Br 0.87619 0.63283 0.53281 1.00000
Br17 Br 0.61818 0.12426 0.06774 1.00000
Br18 Br 0.99815 0.25128 0.73896 1.00000
O1 O 0.62875 0.21043 0.63404 1.00000
O2 O 0.37377 0.14543 0.78452 1.00000
O3 O 0.38121 0.70657 0.13654 1.00000
O4 O 0.63015 0.64266 0.29241 1.00000
O5 O 0.63591 0.85721 0.20414 1.00000
O6 O 0.36279 0.35960 0.68754 1.00000
O7 O 0.61143 0.31333 0.84481 1.00000
O8 O 0.37378 0.79631 0.35365 1.00000
