Li5SbS
Alexandria ALEXAlex-ID: agm005247465 · 空间群: P2_1/c (#14)
基础信息
化学式
Li5SbS
Alex-ID
agm005247465
元素数
3
位点数
56
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,103.22
ų
晶胞参数 a
8.0438
Å
晶胞参数 b
8.3952
Å
晶胞参数 c
16.4141
Å
α 角
84.44
°
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
Li5SbS
Li
40.00 · 71.4%
Sb
8.00 · 14.3%
S
8.00 · 14.3%
能量与稳定性
凸包上方能量
0.1019
eV/atom
形成能
-0.9251
eV/atom
校正后总能量
-194.3563
eV
原始总能量
-189.0486
eV
电子结构
间接带隙
1.4924
eV
直接带隙
1.6265
eV
费米能级态密度
-0.0001
总磁矩
0.0000
μB
其他信息
原型 ID
ABC5_42_spg14
分解产物
Li3Sb Li2S
计算时间
2024-10-05 22:31:09
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: agm005247465).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005247465
data_agm005247465
_cell_length_a 8.04383
_cell_length_b 8.39518
_cell_length_c 16.41411
_cell_angle_alpha 84.43817
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1103.21752
_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 0.48866 0.00147 0.60464 1.00000
Li2 Li 0.81012 0.99600 0.69908 1.00000
Li3 Li 0.83231 0.98660 0.53496 1.00000
Li4 Li 0.01134 0.00147 0.10464 1.00000
Li5 Li 0.68988 0.99600 0.19908 1.00000
Li6 Li 0.66769 0.98660 0.03496 1.00000
Li7 Li 0.49812 0.68480 0.90968 1.00000
Li8 Li 0.11354 0.73903 0.74454 1.00000
Li9 Li 0.55860 0.75228 0.74841 1.00000
Li10 Li 0.82982 0.68732 0.86449 1.00000
Li11 Li 0.20430 0.71495 0.57909 1.00000
Li12 Li 0.00188 0.68480 0.40968 1.00000
Li13 Li 0.57280 0.61901 0.54317 1.00000
Li14 Li 0.80317 0.54121 0.68008 1.00000
Li15 Li 0.38646 0.73903 0.24454 1.00000
Li16 Li 0.94140 0.75228 0.24841 1.00000
Li17 Li 0.67018 0.68732 0.36449 1.00000
Li18 Li 0.29570 0.71495 0.07909 1.00000
Li19 Li 0.92720 0.61901 0.04317 1.00000
Li20 Li 0.69683 0.54121 0.18008 1.00000
Li21 Li 0.30317 0.45879 0.81992 1.00000
Li22 Li 0.07280 0.38099 0.95683 1.00000
Li23 Li 0.70430 0.28505 0.92091 1.00000
Li24 Li 0.32982 0.31268 0.63551 1.00000
Li25 Li 0.05860 0.24772 0.75159 1.00000
Li26 Li 0.61354 0.26097 0.75546 1.00000
Li27 Li 0.19683 0.45879 0.31992 1.00000
Li28 Li 0.42720 0.38099 0.45683 1.00000
Li29 Li 0.99812 0.31520 0.59032 1.00000
Li30 Li 0.79570 0.28505 0.42091 1.00000
Li31 Li 0.17018 0.31268 0.13551 1.00000
Li32 Li 0.44140 0.24772 0.25159 1.00000
Li33 Li 0.88646 0.26097 0.25546 1.00000
Li34 Li 0.50188 0.31520 0.09032 1.00000
Li35 Li 0.33231 0.01340 0.96504 1.00000
Li36 Li 0.31012 0.00400 0.80092 1.00000
Li37 Li 0.98866 0.99853 0.89536 1.00000
Li38 Li 0.16769 0.01340 0.46504 1.00000
Li39 Li 0.18988 0.00400 0.30092 1.00000
Li40 Li 0.51134 0.99853 0.39536 1.00000
Sb1 Sb 0.15006 0.01861 0.64014 1.00000
Sb2 Sb 0.34994 0.01861 0.14014 1.00000
Sb3 Sb 0.16231 0.70579 0.91749 1.00000
Sb4 Sb 0.33769 0.70579 0.41749 1.00000
Sb5 Sb 0.66231 0.29421 0.58251 1.00000
Sb6 Sb 0.83769 0.29421 0.08251 1.00000
Sb7 Sb 0.65006 0.98139 0.85986 1.00000
Sb8 Sb 0.84994 0.98139 0.35986 1.00000
S1 S 0.69062 0.79480 0.62437 1.00000
S2 S 0.80938 0.79480 0.12437 1.00000
S3 S 0.62562 0.50033 0.82174 1.00000
S4 S 0.12562 0.49967 0.67826 1.00000
S5 S 0.87438 0.50033 0.32174 1.00000
S6 S 0.37438 0.49967 0.17826 1.00000
S7 S 0.19062 0.20520 0.87563 1.00000
S8 S 0.30938 0.20520 0.37563 1.00000
