Li2Y5In9
Alexandria ALEXAlex-ID: agm005262071 · 空间群: P4/nmm (#129)
基础信息
化学式
Li2Y5In9
Alex-ID
agm005262071
元素数
3
位点数
64
空间群
P4/nmm (#129)
晶系
tetragonal
体积
1,581.99
ų
晶胞参数 a
10.1841
Å
晶胞参数 b
10.1841
Å
晶胞参数 c
15.2530
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
Li2Y5In9
Li
8.00 · 12.5%
Y
20.00 · 31.3%
In
36.00 · 56.3%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.4518
eV/atom
校正后总能量
-273.1949
eV
原始总能量
-273.1948
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0102
eV
费米能级态密度
29.3849
总磁矩
0.0000
μB
其他信息
原型 ID
A2B5C9_8_spg129
分解产物
Li2Y5In9
计算时间
2023-04-30 10:58:01.883167
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: agm005262071).
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 agm005262071
data_agm005262071
_cell_length_a 10.18415
_cell_length_b 10.18415
_cell_length_c 15.25298
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1581.99046
_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 0.50000 0.50000 0.89380 1.00000
Li2 Li 0.00000 0.00000 0.40755 1.00000
Li3 Li 0.50000 0.50000 0.40755 1.00000
Li4 Li 0.00000 0.00000 0.59245 1.00000
Li5 Li 0.50000 0.50000 0.59245 1.00000
Li6 Li 0.00000 0.00000 0.89380 1.00000
Li7 Li 0.00000 0.00000 0.10620 1.00000
Li8 Li 0.50000 0.50000 0.10620 1.00000
Y1 Y 0.77923 0.27923 0.62657 1.00000
Y2 Y 0.78267 0.28267 0.12789 1.00000
Y3 Y 0.27923 0.22077 0.37343 1.00000
Y4 Y 0.71733 0.21733 0.87211 1.00000
Y5 Y 0.00000 0.50000 0.30756 1.00000
Y6 Y 0.78267 0.71733 0.12789 1.00000
Y7 Y 0.72077 0.77923 0.37343 1.00000
Y8 Y 0.50000 0.00000 0.15523 1.00000
Y9 Y 0.28267 0.78267 0.87211 1.00000
Y10 Y 0.72077 0.22077 0.37343 1.00000
Y11 Y 0.28267 0.21733 0.87211 1.00000
Y12 Y 0.77923 0.72077 0.62657 1.00000
Y13 Y 0.21733 0.28267 0.12789 1.00000
Y14 Y 0.22077 0.72077 0.62657 1.00000
Y15 Y 0.27923 0.77923 0.37343 1.00000
Y16 Y 0.71733 0.78267 0.87211 1.00000
Y17 Y 0.22077 0.27923 0.62657 1.00000
Y18 Y 0.21733 0.71733 0.12789 1.00000
Y19 Y 0.50000 0.00000 0.69244 1.00000
Y20 Y 0.00000 0.50000 0.84477 1.00000
In1 In 0.77125 0.50000 0.47420 1.00000
In2 In 0.30018 0.50000 0.26789 1.00000
In3 In 0.50000 0.00000 0.37260 1.00000
In4 In 0.00000 0.50000 0.09602 1.00000
In5 In 0.21305 0.00000 0.23192 1.00000
In6 In 0.50000 0.77125 0.52580 1.00000
In7 In 0.50000 0.25865 0.02128 1.00000
In8 In 0.00000 0.75865 0.97872 1.00000
In9 In 0.19982 0.00000 0.73211 1.00000
In10 In 0.50000 0.28695 0.23192 1.00000
In11 In 0.00000 0.78695 0.76808 1.00000
In12 In 0.00000 0.19982 0.26789 1.00000
In13 In 0.80018 0.00000 0.73211 1.00000
In14 In 0.00000 0.50000 0.62740 1.00000
In15 In 0.78695 0.00000 0.23192 1.00000
In16 In 0.50000 0.74135 0.02128 1.00000
In17 In 0.00000 0.72875 0.47420 1.00000
In18 In 0.00000 0.24135 0.97872 1.00000
In19 In 0.50000 0.30018 0.73211 1.00000
In20 In 0.50000 0.00000 0.90398 1.00000
In21 In 0.25865 0.50000 0.97872 1.00000
In22 In 0.28695 0.50000 0.76808 1.00000
In23 In 0.50000 0.22875 0.52580 1.00000
In24 In 0.00000 0.80018 0.26789 1.00000
In25 In 0.72875 0.00000 0.52580 1.00000
In26 In 0.27125 0.00000 0.52580 1.00000
In27 In 0.00000 0.21305 0.76808 1.00000
In28 In 0.71305 0.50000 0.76808 1.00000
In29 In 0.69982 0.50000 0.26789 1.00000
In30 In 0.50000 0.71305 0.23192 1.00000
In31 In 0.74135 0.50000 0.97872 1.00000
In32 In 0.75865 0.00000 0.02128 1.00000
In33 In 0.24135 0.00000 0.02128 1.00000
In34 In 0.50000 0.69982 0.73211 1.00000
In35 In 0.22875 0.50000 0.47420 1.00000
In36 In 0.00000 0.27125 0.47420 1.00000
