SrBiSe3
Alexandria ALEXAlex-ID: agm005286091 · 空间群: P2_12_12_1 (#19)
基础信息
化学式
SrBiSe3
Alex-ID
agm005286091
元素数
3
位点数
80
空间群
P2_12_12_1 (#19)
晶系
orthorhombic
体积
2,322.53
ų
晶胞参数 a
4.2654
Å
晶胞参数 b
16.1138
Å
晶胞参数 c
33.7911
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
SrBiSe3
Sr
16.00 · 20.0%
Bi
16.00 · 20.0%
Se
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.0065
eV/atom
形成能
-1.0156
eV/atom
校正后总能量
-337.9263
eV
原始总能量
-337.9263
eV
电子结构
间接带隙
0.5018
eV
直接带隙
0.5018
eV
费米能级态密度
-1.2103
总磁矩
0.0000
μB
其他信息
原型 ID
ABC3_336_spg19
分解产物
Bi2Se3 Se SrSe
计算时间
2023-04-19 20:34:26.238734
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: agm005286091).
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 agm005286091
data_agm005286091
_cell_length_a 4.26541
_cell_length_b 16.11384
_cell_length_c 33.79107
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2322.53203
_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 0.25770 0.31320 0.32681 1.00000
Sr2 Sr 0.75770 0.18680 0.67319 1.00000
Sr3 Sr 0.74230 0.81320 0.17319 1.00000
Sr4 Sr 0.24230 0.68680 0.82681 1.00000
Sr5 Sr 0.72489 0.88088 0.04655 1.00000
Sr6 Sr 0.22489 0.61912 0.95345 1.00000
Sr7 Sr 0.27511 0.38088 0.45345 1.00000
Sr8 Sr 0.77511 0.11912 0.54655 1.00000
Sr9 Sr 0.19687 0.53329 0.07690 1.00000
Sr10 Sr 0.69687 0.96671 0.92310 1.00000
Sr11 Sr 0.80313 0.03329 0.42310 1.00000
Sr12 Sr 0.30313 0.46671 0.57690 1.00000
Sr13 Sr 0.78058 0.95380 0.29378 1.00000
Sr14 Sr 0.28058 0.54620 0.70622 1.00000
Sr15 Sr 0.21942 0.45380 0.20622 1.00000
Sr16 Sr 0.71942 0.04620 0.79378 1.00000
Bi1 Bi 0.78027 0.70201 0.60916 1.00000
Bi2 Bi 0.28027 0.79799 0.39084 1.00000
Bi3 Bi 0.21973 0.20201 0.89084 1.00000
Bi4 Bi 0.71973 0.29799 0.10916 1.00000
Bi5 Bi 0.77751 0.62949 0.48454 1.00000
Bi6 Bi 0.27751 0.87051 0.51546 1.00000
Bi7 Bi 0.22249 0.12949 0.01546 1.00000
Bi8 Bi 0.72249 0.37051 0.98454 1.00000
Bi9 Bi 0.28123 0.69833 0.27162 1.00000
Bi10 Bi 0.78123 0.80167 0.72838 1.00000
Bi11 Bi 0.71877 0.19833 0.22838 1.00000
Bi12 Bi 0.21877 0.30167 0.77162 1.00000
Bi13 Bi 0.77586 0.55247 0.36090 1.00000
Bi14 Bi 0.27586 0.94753 0.63910 1.00000
Bi15 Bi 0.22414 0.05247 0.13910 1.00000
Bi16 Bi 0.72414 0.44753 0.86090 1.00000
Se1 Se 0.89875 0.30633 0.59170 1.00000
Se2 Se 0.39875 0.19367 0.40830 1.00000
Se3 Se 0.10125 0.80633 0.90830 1.00000
Se4 Se 0.60125 0.69367 0.09170 1.00000
Se5 Se 0.69400 0.36197 0.72245 1.00000
Se6 Se 0.19400 0.13803 0.27755 1.00000
Se7 Se 0.30600 0.86197 0.77755 1.00000
Se8 Se 0.80600 0.63803 0.22245 1.00000
Se9 Se 0.76528 0.64046 0.75923 1.00000
Se10 Se 0.26528 0.85954 0.24077 1.00000
Se11 Se 0.23472 0.14046 0.74077 1.00000
Se12 Se 0.73472 0.35954 0.25923 1.00000
Se13 Se 0.26549 0.33260 0.64729 1.00000
Se14 Se 0.76549 0.16740 0.35271 1.00000
Se15 Se 0.73451 0.83260 0.85271 1.00000
Se16 Se 0.23451 0.66740 0.14729 1.00000
Se17 Se 0.78985 0.54106 0.63667 1.00000
Se18 Se 0.28985 0.95894 0.36333 1.00000
Se19 Se 0.21015 0.04106 0.86333 1.00000
Se20 Se 0.25788 0.27185 0.53568 1.00000
Se21 Se 0.71015 0.45894 0.13667 1.00000
Se22 Se 0.27820 0.52112 0.30795 1.00000
Se23 Se 0.22180 0.47888 0.80795 1.00000
Se24 Se 0.72180 0.02112 0.19205 1.00000
Se25 Se 0.78780 0.46879 0.50817 1.00000
Se26 Se 0.28780 0.03121 0.49183 1.00000
Se27 Se 0.21220 0.96879 0.99183 1.00000
Se28 Se 0.71220 0.53121 0.00817 1.00000
Se29 Se 0.72543 0.60721 0.88541 1.00000
Se30 Se 0.22543 0.89279 0.11459 1.00000
Se31 Se 0.27457 0.10721 0.61459 1.00000
Se32 Se 0.77457 0.39279 0.38541 1.00000
Se33 Se 0.79997 0.75453 0.33472 1.00000
Se34 Se 0.29997 0.74547 0.66528 1.00000
Se35 Se 0.20003 0.25453 0.16528 1.00000
Se36 Se 0.70003 0.24547 0.83472 1.00000
Se37 Se 0.28814 0.60463 0.42717 1.00000
Se38 Se 0.78814 0.89537 0.57283 1.00000
Se39 Se 0.71186 0.10463 0.07283 1.00000
Se40 Se 0.21186 0.39537 0.92717 1.00000
Se41 Se 0.29832 0.66912 0.54764 1.00000
Se42 Se 0.79832 0.83088 0.45236 1.00000
Se43 Se 0.70168 0.16912 0.95236 1.00000
Se44 Se 0.20168 0.33088 0.04764 1.00000
Se45 Se 0.24212 0.72815 0.03568 1.00000
Se46 Se 0.74212 0.77185 0.96432 1.00000
Se47 Se 0.75788 0.22815 0.46432 1.00000
Se48 Se 0.77820 0.97888 0.69205 1.00000
