Li5B7Se13
Alexandria ALEXAlex-ID: agm007993650 · 空间群: Cc (#9)
基础信息
化学式
Li5B7Se13
Alex-ID
agm007993650
元素数
3
位点数
100
空间群
Cc (#9)
晶系
monoclinic
体积
2,045.10
ų
晶胞参数 a
14.9625
Å
晶胞参数 b
14.9625
Å
晶胞参数 c
13.1557
Å
α 角
64.20
°
β 角
115.80
°
γ 角
76.77
°
组成
元素组成（原子分数）
组成信息
化学式
Li5B7Se13
Li
20.00 · 20.0%
B
28.00 · 28.0%
Se
52.00 · 52.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.4873
eV/atom
校正后总能量
-455.4872
eV
原始总能量
-455.4873
eV
电子结构
间接带隙
2.9166
eV
直接带隙
2.9166
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
A5B7C13_1_spg9
分解产物
Li5B7Se13
计算时间
2025-01-13 12:52:35
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: agm007993650).
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 agm007993650
data_agm007993650
_cell_length_a 14.96255
_cell_length_b 14.96255
_cell_length_c 13.15573
_cell_angle_alpha 64.20370
_cell_angle_beta 115.79630
_cell_angle_gamma 76.76675
_cell_volume 2045.09886
_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
Li1 Li 0.68244 0.03424 0.73600 1.00000
Li2 Li 0.96576 0.31756 0.23600 1.00000
Li3 Li 0.01284 0.96627 0.47453 1.00000
Li4 Li 0.87535 0.68525 0.11710 1.00000
Li5 Li 0.31475 0.12465 0.61710 1.00000
Li6 Li 0.21123 0.56185 0.40339 1.00000
Li7 Li 0.43815 0.78877 0.90339 1.00000
Li8 Li 0.72994 0.21160 0.90529 1.00000
Li9 Li 0.78840 0.27006 0.40529 1.00000
Li10 Li 0.04113 0.43278 0.57863 1.00000
Li11 Li 0.56722 0.95887 0.07863 1.00000
Li12 Li 0.23227 0.70071 0.61104 1.00000
Li13 Li 0.29929 0.76773 0.11104 1.00000
Li14 Li 0.55452 0.23310 0.08530 1.00000
Li15 Li 0.76690 0.44548 0.58530 1.00000
Li16 Li 0.69020 0.88096 0.42157 1.00000
Li17 Li 0.11904 0.30980 0.92157 1.00000
Li18 Li 0.03978 0.67607 0.76713 1.00000
Li19 Li 0.32393 0.96022 0.26713 1.00000
Li20 Li 0.03373 0.98716 0.97453 1.00000
B1 B 0.30923 0.74729 0.42221 1.00000
B2 B 0.79570 0.45390 0.85995 1.00000
B3 B 0.73027 0.72173 0.75465 1.00000
B4 B 0.52730 0.52357 0.74722 1.00000
B5 B 0.45789 0.79136 0.64093 1.00000
B6 B 0.74980 0.30445 0.07441 1.00000
B7 B 0.43328 0.31604 0.47637 1.00000
B8 B 0.68396 0.56672 0.97637 1.00000
B9 B 0.17297 0.38054 0.36745 1.00000
B10 B 0.61946 0.82703 0.86745 1.00000
B11 B 0.01674 0.83780 0.25444 1.00000
B12 B 0.74846 0.90986 0.07258 1.00000
B13 B 0.09014 0.25154 0.57258 1.00000
B14 B 0.16220 0.98326 0.75444 1.00000
B15 B 0.83099 0.01591 0.23821 1.00000
B16 B 0.91240 0.74283 0.41924 1.00000
B17 B 0.25717 0.08760 0.91924 1.00000
B18 B 0.98409 0.16901 0.73821 1.00000
B19 B 0.38357 0.16673 0.13253 1.00000
B20 B 0.83327 0.61643 0.63253 1.00000
B21 B 0.31702 0.42684 0.02368 1.00000
B22 B 0.57316 0.68298 0.52368 1.00000
B23 B 0.25271 0.69077 0.92221 1.00000
B24 B 0.54610 0.20430 0.35995 1.00000
B25 B 0.47643 0.47270 0.24722 1.00000
B26 B 0.27827 0.26973 0.25465 1.00000
B27 B 0.20864 0.54211 0.14093 1.00000
B28 B 0.69555 0.25020 0.57441 1.00000
Se1 Se 0.63329 0.51379 0.68498 1.00000
Se2 Se 0.56268 0.79608 0.57583 1.00000
Se3 Se 0.86707 0.28544 0.02878 1.00000
Se4 Se 0.29013 0.86136 0.47160 1.00000
Se5 Se 0.80083 0.55514 0.92910 1.00000
Se6 Se 0.73617 0.82020 0.82304 1.00000
Se7 Se 0.17980 0.26383 0.32304 1.00000
Se8 Se 0.51581 0.62762 0.81201 1.00000
Se9 Se 0.09995 0.55034 0.19724 1.00000
Se10 Se 0.44966 0.90005 0.69724 1.00000
Se11 Se 0.59810 0.24910 0.64818 1.00000
Se12 Se 0.75090 0.40190 0.14818 1.00000
Se13 Se 0.33346 0.32029 0.54541 1.00000
Se14 Se 0.15491 0.79641 0.24458 1.00000
Se15 Se 0.67971 0.66654 0.04541 1.00000
Se16 Se 0.88701 0.87256 0.06663 1.00000
Se17 Se 0.59770 0.95832 0.89008 1.00000
Se18 Se 0.04168 0.40230 0.39008 1.00000
Se19 Se 0.12744 0.11299 0.56663 1.00000
Se20 Se 0.20359 0.84509 0.74458 1.00000
Se21 Se 0.36374 0.58273 0.58461 1.00000
Se22 Se 0.97638 0.98340 0.24604 1.00000
Se23 Se 0.41727 0.63626 0.08461 1.00000
Se24 Se 0.68947 0.06146 0.05404 1.00000
Se25 Se 0.06393 0.69265 0.43744 1.00000
Se26 Se 0.77802 0.77024 0.24496 1.00000
Se27 Se 0.22976 0.22198 0.74496 1.00000
Se28 Se 0.93854 0.31053 0.55404 1.00000
Se29 Se 0.30735 0.93607 0.93744 1.00000
Se30 Se 0.58843 0.35779 0.90658 1.00000
Se31 Se 0.01660 0.02362 0.74604 1.00000
Se32 Se 0.64221 0.41157 0.40658 1.00000
Se33 Se 0.79214 0.15316 0.24987 1.00000
Se34 Se 0.86757 0.88163 0.42522 1.00000
Se35 Se 0.96278 0.59530 0.60630 1.00000
Se36 Se 0.40470 0.03722 0.10630 1.00000
Se37 Se 0.11837 0.13243 0.92522 1.00000
Se38 Se 0.31572 0.32878 0.95170 1.00000
Se39 Se 0.84684 0.20786 0.74987 1.00000
Se40 Se 0.67122 0.68428 0.45170 1.00000
Se41 Se 0.24991 0.59156 0.85049 1.00000
Se42 Se 0.40844 0.75009 0.35049 1.00000
Se43 Se 0.55363 0.10013 0.29629 1.00000
Se44 Se 0.89987 0.44637 0.79629 1.00000
Se45 Se 0.48621 0.36671 0.18498 1.00000
Se46 Se 0.83286 0.72416 0.69152 1.00000
Se47 Se 0.27584 0.16714 0.19152 1.00000
Se48 Se 0.20392 0.43732 0.07583 1.00000
Se49 Se 0.71456 0.13293 0.52878 1.00000
Se50 Se 0.13864 0.70987 0.97160 1.00000
Se51 Se 0.44486 0.19917 0.42910 1.00000
Se52 Se 0.37238 0.48419 0.31201 1.00000
