YSi3Ir5
Alexandria ALEXAlex-ID: agm012390816 · 空间群: P6_3/m (#176)
基础信息
化学式
YSi3Ir5
Alex-ID
agm012390816
元素数
3
位点数
54
空间群
P6_3/m (#176)
晶系
hexagonal
体积
830.09
ų
晶胞参数 a
15.6064
Å
晶胞参数 b
15.6064
Å
晶胞参数 c
3.9354
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
组成
元素组成（原子分数）
组成信息
化学式
YSi3Ir5
Y
6.00 · 11.1%
Si
18.00 · 33.3%
Ir
30.00 · 55.6%
能量与稳定性
凸包上方能量
0.0192
eV/atom
形成能
-0.8609
eV/atom
校正后总能量
-448.7102
eV
原始总能量
-448.7102
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
21.5043
总磁矩
0.0000
μB
其他信息
原型 ID
AB3C5_147_spg176
分解产物
Y6Si19Ir30 Ir YIr2
计算时间
2024-11-03 01:14:28.290752
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: agm012390816).
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 agm012390816
data_agm012390816
_cell_length_a 15.60645
_cell_length_b 15.60645
_cell_length_c 3.93538
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 830.09001
_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 0.60488 0.90087 0.75000 1.00000
Y2 Y 0.70401 0.60488 0.25000 1.00000
Y3 Y 0.90087 0.29599 0.25000 1.00000
Y4 Y 0.09913 0.70401 0.75000 1.00000
Y5 Y 0.29599 0.39512 0.75000 1.00000
Y6 Y 0.39512 0.09913 0.25000 1.00000
Si1 Si 0.44373 0.76217 0.25000 1.00000
Si2 Si 0.68156 0.44373 0.75000 1.00000
Si3 Si 0.76217 0.31844 0.75000 1.00000
Si4 Si 0.23783 0.68156 0.25000 1.00000
Si5 Si 0.31844 0.55627 0.25000 1.00000
Si6 Si 0.55627 0.23783 0.75000 1.00000
Si7 Si 0.88229 0.13527 0.75000 1.00000
Si8 Si 0.11771 0.86473 0.25000 1.00000
Si9 Si 0.13527 0.25299 0.25000 1.00000
Si10 Si 0.25299 0.11771 0.75000 1.00000
Si11 Si 0.36954 0.94046 0.75000 1.00000
Si12 Si 0.42908 0.36954 0.25000 1.00000
Si13 Si 0.94046 0.57092 0.25000 1.00000
Si14 Si 0.05954 0.42908 0.75000 1.00000
Si15 Si 0.57092 0.63046 0.75000 1.00000
Si16 Si 0.63046 0.05954 0.25000 1.00000
Si17 Si 0.74701 0.88229 0.25000 1.00000
Si18 Si 0.86473 0.74701 0.75000 1.00000
Ir1 Ir 0.46396 0.92527 0.25000 1.00000
Ir2 Ir 0.15320 0.41334 0.25000 1.00000
Ir3 Ir 0.26014 0.84680 0.25000 1.00000
Ir4 Ir 0.73986 0.15320 0.75000 1.00000
Ir5 Ir 0.84680 0.58666 0.75000 1.00000
Ir6 Ir 0.41334 0.26014 0.75000 1.00000
Ir7 Ir 0.65267 0.22280 0.25000 1.00000
Ir8 Ir 0.42987 0.65267 0.75000 1.00000
Ir9 Ir 0.22280 0.57013 0.75000 1.00000
Ir10 Ir 0.77720 0.42987 0.25000 1.00000
Ir11 Ir 0.57013 0.34733 0.25000 1.00000
Ir12 Ir 0.34733 0.77720 0.75000 1.00000
Ir13 Ir 0.13136 0.02217 0.25000 1.00000
Ir14 Ir 0.10919 0.13136 0.75000 1.00000
Ir15 Ir 0.02217 0.89081 0.75000 1.00000
Ir16 Ir 0.97783 0.10919 0.25000 1.00000
Ir17 Ir 0.89081 0.86864 0.25000 1.00000
Ir18 Ir 0.86864 0.97783 0.75000 1.00000
Ir19 Ir 0.92527 0.46130 0.75000 1.00000
Ir20 Ir 0.07473 0.53870 0.25000 1.00000
Ir21 Ir 0.46130 0.53604 0.25000 1.00000
Ir22 Ir 0.53604 0.07473 0.75000 1.00000
Ir23 Ir 0.73111 0.77755 0.75000 1.00000
Ir24 Ir 0.95356 0.73111 0.25000 1.00000
Ir25 Ir 0.77755 0.04644 0.25000 1.00000
Ir26 Ir 0.22245 0.95356 0.75000 1.00000
Ir27 Ir 0.04644 0.26889 0.75000 1.00000
Ir28 Ir 0.26889 0.22245 0.25000 1.00000
Ir29 Ir 0.58666 0.73986 0.25000 1.00000
Ir30 Ir 0.53870 0.46396 0.75000 1.00000
