Rb2ZnBr4
Alexandria ALEXAlex-ID: agm005283086 · 空间群: Pna2_1 (#33)
基础信息
化学式
Rb2ZnBr4
Alex-ID
agm005283086
元素数
3
位点数
84
空间群
Pna2_1 (#33)
晶系
orthorhombic
体积
3,194.60
ų
晶胞参数 a
29.6233
Å
晶胞参数 b
13.7922
Å
晶胞参数 c
7.8190
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Rb2ZnBr4
Rb
24.00 · 28.6%
Zn
12.00 · 14.3%
Br
48.00 · 57.1%
能量与稳定性
凸包上方能量
0.0034
eV/atom
形成能
-1.4213
eV/atom
校正后总能量
-238.2442
eV
原始总能量
-238.2442
eV
电子结构
间接带隙
3.7439
eV
直接带隙
3.7439
eV
费米能级态密度
0.0000
总磁矩
-0.0002
μB
其他信息
原型 ID
AB2C4_90_spg33
分解产物
Rb2ZnBr4
计算时间
2023-05-05 01:52:47.818548
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005283086).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005283086
data_agm005283086
_cell_length_a 29.62334
_cell_length_b 13.79220
_cell_length_c 7.81897
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3194.60336
_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 0.66863 0.81936 0.76194 1.00000
Rb2 Rb 0.33137 0.18064 0.26194 1.00000
Rb3 Rb 0.83137 0.31936 0.26194 1.00000
Rb4 Rb 0.16863 0.68064 0.76194 1.00000
Rb5 Rb 0.79221 0.08648 0.77136 1.00000
Rb6 Rb 0.20779 0.91352 0.27136 1.00000
Rb7 Rb 0.70779 0.58648 0.27136 1.00000
Rb8 Rb 0.29221 0.41352 0.77136 1.00000
Rb9 Rb 0.83387 0.67504 0.76772 1.00000
Rb10 Rb 0.16613 0.32496 0.26772 1.00000
Rb11 Rb 0.66613 0.17504 0.26772 1.00000
Rb12 Rb 0.33387 0.82496 0.76772 1.00000
Rb13 Rb 0.95963 0.41241 0.71171 1.00000
Rb14 Rb 0.04037 0.58759 0.21171 1.00000
Rb15 Rb 0.54037 0.91241 0.21171 1.00000
Rb16 Rb 0.45963 0.08759 0.71171 1.00000
Rb17 Rb 0.49871 0.31791 0.20986 1.00000
Rb18 Rb 0.50129 0.68209 0.70986 1.00000
Rb19 Rb 0.00129 0.81791 0.70986 1.00000
Rb20 Rb 0.99871 0.18209 0.20986 1.00000
Rb21 Rb 0.87703 0.90800 0.22874 1.00000
Rb22 Rb 0.12297 0.09200 0.72874 1.00000
Rb23 Rb 0.62297 0.40800 0.72874 1.00000
Rb24 Rb 0.37703 0.59200 0.22874 1.00000
Zn1 Zn 0.59381 0.08151 0.72944 1.00000
Zn2 Zn 0.40619 0.91849 0.22944 1.00000
Zn3 Zn 0.90619 0.58151 0.22944 1.00000
Zn4 Zn 0.09381 0.41849 0.72944 1.00000
Zn5 Zn 0.74149 0.91355 0.25230 1.00000
Zn6 Zn 0.25851 0.08645 0.75230 1.00000
Zn7 Zn 0.75851 0.41355 0.75230 1.00000
Zn8 Zn 0.24149 0.58645 0.25230 1.00000
Zn9 Zn 0.57330 0.57965 0.25096 1.00000
Zn10 Zn 0.42670 0.42035 0.75096 1.00000
Zn11 Zn 0.92670 0.07965 0.75096 1.00000
Zn12 Zn 0.07330 0.92035 0.25096 1.00000
Br1 Br 0.67469 0.07010 0.69828 1.00000
Br2 Br 0.32531 0.92990 0.19828 1.00000
Br3 Br 0.82531 0.57010 0.19828 1.00000
Br4 Br 0.17469 0.42990 0.69828 1.00000
Br5 Br 0.55719 0.92467 0.67940 1.00000
Br6 Br 0.44281 0.07533 0.17940 1.00000
Br7 Br 0.94281 0.42467 0.17940 1.00000
Br8 Br 0.05719 0.57533 0.67940 1.00000
Br9 Br 0.56525 0.19919 0.52158 1.00000
Br10 Br 0.43475 0.80081 0.02158 1.00000
Br11 Br 0.93475 0.69919 0.02158 1.00000
Br12 Br 0.06525 0.30081 0.52158 1.00000
Br13 Br 0.56923 0.13843 0.00904 1.00000
Br14 Br 0.43077 0.86157 0.50904 1.00000
Br15 Br 0.93077 0.63843 0.50904 1.00000
Br16 Br 0.06923 0.36157 0.00904 1.00000
Br17 Br 0.66079 0.92440 0.20977 1.00000
Br18 Br 0.33921 0.07560 0.70977 1.00000
Br19 Br 0.83921 0.42440 0.70977 1.00000
Br20 Br 0.16079 0.57560 0.20977 1.00000
Br21 Br 0.77734 0.06883 0.32143 1.00000
Br22 Br 0.22266 0.93117 0.82143 1.00000
Br23 Br 0.72266 0.56883 0.82143 1.00000
Br24 Br 0.27734 0.43117 0.32143 1.00000
Br25 Br 0.77576 0.86287 0.98003 1.00000
Br26 Br 0.22424 0.13713 0.48003 1.00000
Br27 Br 0.72424 0.36287 0.48003 1.00000
Br28 Br 0.27576 0.63713 0.98003 1.00000
Br29 Br 0.75959 0.79284 0.46858 1.00000
Br30 Br 0.24041 0.20716 0.96858 1.00000
Br31 Br 0.74041 0.29284 0.96858 1.00000
Br32 Br 0.25959 0.70716 0.46858 1.00000
Br33 Br 0.49328 0.56296 0.30901 1.00000
Br34 Br 0.50672 0.43704 0.80901 1.00000
Br35 Br 0.00672 0.06296 0.80901 1.00000
Br36 Br 0.99328 0.93704 0.30901 1.00000
Br37 Br 0.61008 0.42590 0.18196 1.00000
Br38 Br 0.38992 0.57410 0.68196 1.00000
Br39 Br 0.88992 0.92590 0.68196 1.00000
Br40 Br 0.11008 0.07410 0.18196 1.00000
Br41 Br 0.58697 0.69814 0.02716 1.00000
Br42 Br 0.41303 0.30186 0.52716 1.00000
Br43 Br 0.91303 0.19814 0.52716 1.00000
Br44 Br 0.08697 0.80186 0.02716 1.00000
Br45 Br 0.60945 0.63609 0.51683 1.00000
Br46 Br 0.39055 0.36391 0.01683 1.00000
Br47 Br 0.89055 0.13609 0.01683 1.00000
Br48 Br 0.10945 0.86391 0.51683 1.00000
