Sr5Re3BrO15
Alexandria ALEXAlex-ID: agm005285331 · 空间群: Pnma (#62)
基础信息
化学式
Sr5Re3BrO15
Alex-ID
agm005285331
元素数
4
位点数
96
空间群
Pnma (#62)
晶系
orthorhombic
体积
1,540.69
ų
晶胞参数 a
7.5914
Å
晶胞参数 b
10.7431
Å
晶胞参数 c
18.8915
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
Sr5Re3BrO15
Sr
20.00 · 20.8%
Re
12.00 · 12.5%
Br
4.00 · 4.2%
O
60.00 · 62.5%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.7342
eV/atom
校正后总能量
-749.8304
eV
原始总能量
-707.6930
eV
电子结构
间接带隙
1.8084
eV
直接带隙
1.8084
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB3C5D15_2_spg62
分解产物
Sr5Re3BrO15
计算时间
2023-05-02 15:12:55.602772
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: agm005285331).
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
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005285331
data_agm005285331
_cell_length_a 7.59137
_cell_length_b 10.74309
_cell_length_c 18.89145
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1540.68912
_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
Sr1 Sr 0.26744 0.39134 0.10534 1.00000
Sr2 Sr 0.73256 0.60866 0.89466 1.00000
Sr3 Sr 0.23256 0.89134 0.89466 1.00000
Sr4 Sr 0.73256 0.60866 0.60534 1.00000
Sr5 Sr 0.76744 0.10866 0.10534 1.00000
Sr6 Sr 0.26744 0.39134 0.39466 1.00000
Sr7 Sr 0.76744 0.10866 0.39466 1.00000
Sr8 Sr 0.23256 0.89134 0.60534 1.00000
Sr9 Sr 0.31047 0.48749 0.75000 1.00000
Sr10 Sr 0.68953 0.51251 0.25000 1.00000
Sr11 Sr 0.18953 0.98749 0.25000 1.00000
Sr12 Sr 0.81047 0.01251 0.75000 1.00000
Sr13 Sr 0.00284 0.25330 0.58436 1.00000
Sr14 Sr 0.99716 0.74670 0.41564 1.00000
Sr15 Sr 0.49716 0.75330 0.41564 1.00000
Sr16 Sr 0.99716 0.74670 0.08436 1.00000
Sr17 Sr 0.50284 0.24670 0.58436 1.00000
Sr18 Sr 0.00284 0.25330 0.91564 1.00000
Sr19 Sr 0.50284 0.24670 0.91564 1.00000
Sr20 Sr 0.49716 0.75330 0.08436 1.00000
Re1 Re 0.23857 0.15195 0.75000 1.00000
Re2 Re 0.76143 0.84805 0.25000 1.00000
Re3 Re 0.26143 0.65195 0.25000 1.00000
Re4 Re 0.73857 0.34805 0.75000 1.00000
Re5 Re 0.20415 0.55764 0.55732 1.00000
Re6 Re 0.79585 0.44236 0.44268 1.00000
Re7 Re 0.29585 0.05764 0.44268 1.00000
Re8 Re 0.79585 0.44236 0.05732 1.00000
Re9 Re 0.70415 0.94236 0.55732 1.00000
Re10 Re 0.20415 0.55764 0.94268 1.00000
Re11 Re 0.70415 0.94236 0.94268 1.00000
Re12 Re 0.29585 0.05764 0.05732 1.00000
Br1 Br 0.12056 0.75765 0.75000 1.00000
Br2 Br 0.87944 0.24235 0.25000 1.00000
Br3 Br 0.37944 0.25765 0.25000 1.00000
Br4 Br 0.62056 0.74235 0.75000 1.00000
O1 O 0.13264 0.09821 0.12001 1.00000
O2 O 0.86736 0.90179 0.87999 1.00000
O3 O 0.36736 0.59821 0.87999 1.00000
O4 O 0.86736 0.90179 0.62001 1.00000
O5 O 0.63264 0.40179 0.12001 1.00000
O6 O 0.13264 0.09821 0.37999 1.00000
O7 O 0.63264 0.40179 0.37999 1.00000
O8 O 0.36736 0.59821 0.62001 1.00000
O9 O 0.21749 0.10044 0.53239 1.00000
O10 O 0.78251 0.89956 0.46761 1.00000
O11 O 0.28251 0.60044 0.46761 1.00000
O12 O 0.78251 0.89956 0.03239 1.00000
O13 O 0.71749 0.39956 0.53239 1.00000
O14 O 0.21749 0.10044 0.96761 1.00000
O15 O 0.71749 0.39956 0.96761 1.00000
O16 O 0.28251 0.60044 0.03239 1.00000
O17 O 0.43921 0.07237 0.75000 1.00000
O18 O 0.56079 0.92763 0.25000 1.00000
O19 O 0.06079 0.57237 0.25000 1.00000
O20 O 0.93921 0.42763 0.75000 1.00000
O21 O 0.26305 0.27846 0.68266 1.00000
O22 O 0.73695 0.72154 0.31734 1.00000
O23 O 0.23695 0.77846 0.31734 1.00000
O24 O 0.73695 0.72154 0.18266 1.00000
O25 O 0.76305 0.22154 0.68266 1.00000
O26 O 0.26305 0.27846 0.81734 1.00000
O27 O 0.76305 0.22154 0.81734 1.00000
O28 O 0.23695 0.77846 0.18266 1.00000
O29 O 0.02249 0.48730 0.60775 1.00000
O30 O 0.97751 0.51270 0.39225 1.00000
O31 O 0.47751 0.98730 0.39225 1.00000
O32 O 0.97751 0.51270 0.10775 1.00000
O33 O 0.52249 0.01270 0.60775 1.00000
O34 O 0.02249 0.48730 0.89225 1.00000
O35 O 0.52249 0.01270 0.89225 1.00000
O36 O 0.47751 0.98730 0.10775 1.00000
O37 O 0.06273 0.69803 0.55241 1.00000
O38 O 0.93727 0.30197 0.44759 1.00000
O39 O 0.43727 0.19803 0.44759 1.00000
O40 O 0.93727 0.30197 0.05241 1.00000
O41 O 0.56273 0.80197 0.55241 1.00000
O42 O 0.06273 0.69803 0.94759 1.00000
O43 O 0.56273 0.80197 0.94759 1.00000
O44 O 0.43727 0.19803 0.05241 1.00000
O45 O 0.09877 0.07349 0.68280 1.00000
O46 O 0.90123 0.92651 0.31720 1.00000
O47 O 0.40123 0.57349 0.31720 1.00000
O48 O 0.90123 0.92651 0.18280 1.00000
O49 O 0.59877 0.42651 0.68280 1.00000
O50 O 0.09877 0.07349 0.81720 1.00000
O51 O 0.59877 0.42651 0.81720 1.00000
O52 O 0.40123 0.57349 0.18280 1.00000
O53 O 0.26027 0.39435 0.53132 1.00000
O54 O 0.73973 0.60565 0.46868 1.00000
O55 O 0.23973 0.89435 0.46868 1.00000
O56 O 0.73973 0.60565 0.03132 1.00000
O57 O 0.76027 0.10565 0.53132 1.00000
O58 O 0.26027 0.39435 0.96868 1.00000
O59 O 0.76027 0.10565 0.96868 1.00000
O60 O 0.23973 0.89435 0.03132 1.00000
