Y4Si9Ni13
Alexandria ALEXAlex-ID: agm008596190 · 空间群: Pmmn (#59)
基础信息
化学式
Y4Si9Ni13
Alex-ID
agm008596190
元素数
3
位点数
52
空间群
Pmmn (#59)
晶系
orthorhombic
体积
725.96
ų
晶胞参数 a
3.7958
Å
晶胞参数 b
10.5485
Å
晶胞参数 c
18.1307
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
Y4Si9Ni13
Y
8.00 · 15.4%
Si
18.00 · 34.6%
Ni
26.00 · 50.0%
能量与稳定性
凸包上方能量
0.0025
eV/atom
形成能
-0.7643
eV/atom
校正后总能量
-339.4417
eV
原始总能量
-339.4417
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0100
eV
费米能级态密度
34.2020
总磁矩
0.0000
μB
其他信息
原型 ID
A4B9C13_0_spg59
分解产物
YSi3Ni5 YSi2Ni3 Y(SiNi)2
计算时间
2024-11-27 21:58:05.975311
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: agm008596190).
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 agm008596190
data_agm008596190
_cell_length_a 3.79581
_cell_length_b 10.54849
_cell_length_c 18.13075
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 725.95612
_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
Y1 Y 0.50000 0.50000 0.51871 1.00000
Y2 Y 0.00000 0.00000 0.48129 1.00000
Y3 Y 0.00000 0.19029 0.29067 1.00000
Y4 Y 0.50000 0.30971 0.70933 1.00000
Y5 Y 0.50000 0.69029 0.70933 1.00000
Y6 Y 0.00000 0.80971 0.29067 1.00000
Y7 Y 0.00000 0.50000 0.97736 1.00000
Y8 Y 0.50000 0.00000 0.02264 1.00000
Si1 Si 0.50000 0.19114 0.41847 1.00000
Si2 Si 0.00000 0.00000 0.89901 1.00000
Si3 Si 0.50000 0.50000 0.10099 1.00000
Si4 Si 0.50000 0.00000 0.60573 1.00000
Si5 Si 0.00000 0.50000 0.39427 1.00000
Si6 Si 0.00000 0.81397 0.08423 1.00000
Si7 Si 0.50000 0.68603 0.91577 1.00000
Si8 Si 0.50000 0.31397 0.91577 1.00000
Si9 Si 0.00000 0.30886 0.58153 1.00000
Si10 Si 0.00000 0.69114 0.58153 1.00000
Si11 Si 0.50000 0.80886 0.41847 1.00000
Si12 Si 0.00000 0.50000 0.77108 1.00000
Si13 Si 0.00000 0.18603 0.08423 1.00000
Si14 Si 0.50000 0.00000 0.22892 1.00000
Si15 Si 0.50000 0.37331 0.22848 1.00000
Si16 Si 0.50000 0.62669 0.22848 1.00000
Si17 Si 0.00000 0.87331 0.77152 1.00000
Si18 Si 0.00000 0.12669 0.77152 1.00000
Ni1 Ni 0.50000 0.19963 0.54723 1.00000
Ni2 Ni 0.50000 0.69553 0.04228 1.00000
Ni3 Ni 0.50000 0.30447 0.04228 1.00000
Ni4 Ni 0.00000 0.19553 0.95772 1.00000
Ni5 Ni 0.50000 0.87727 0.85498 1.00000
Ni6 Ni 0.00000 0.62273 0.14502 1.00000
Ni7 Ni 0.00000 0.37727 0.14502 1.00000
Ni8 Ni 0.50000 0.12273 0.85498 1.00000
Ni9 Ni 0.00000 0.30037 0.45277 1.00000
Ni10 Ni 0.00000 0.69963 0.45277 1.00000
Ni11 Ni 0.50000 0.80037 0.54723 1.00000
Ni12 Ni 0.50000 0.50000 0.84492 1.00000
Ni13 Ni 0.00000 0.00000 0.15508 1.00000
Ni14 Ni 0.00000 0.50000 0.64367 1.00000
Ni15 Ni 0.50000 0.00000 0.35633 1.00000
Ni16 Ni 0.00000 0.50000 0.26737 1.00000
Ni17 Ni 0.50000 0.00000 0.73263 1.00000
Ni18 Ni 0.50000 0.18466 0.16141 1.00000
Ni19 Ni 0.00000 0.31534 0.83859 1.00000
Ni20 Ni 0.00000 0.68466 0.83859 1.00000
Ni21 Ni 0.50000 0.81534 0.16141 1.00000
Ni22 Ni 0.00000 0.11789 0.64269 1.00000
Ni23 Ni 0.50000 0.38211 0.35731 1.00000
Ni24 Ni 0.50000 0.61789 0.35731 1.00000
Ni25 Ni 0.00000 0.88211 0.64269 1.00000
Ni26 Ni 0.00000 0.80447 0.95772 1.00000
