Y4Ge9Ir13
Alexandria ALEXAlex-ID: agm008596281 · 空间群: Pmmn (#59)
基础信息
化学式
Y4Ge9Ir13
Alex-ID
agm008596281
元素数
3
位点数
52
空间群
Pmmn (#59)
晶系
orthorhombic
体积
886.78
ų
晶胞参数 a
4.0089
Å
晶胞参数 b
11.3036
Å
晶胞参数 c
19.5692
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
Y4Ge9Ir13
Y
8.00 · 15.4%
Ge
18.00 · 34.6%
Ir
26.00 · 50.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.6592
eV/atom
校正后总能量
-399.4814
eV
原始总能量
-399.4814
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
29.3446
总磁矩
0.0000
μB
其他信息
原型 ID
A4B9C13_0_spg59
分解产物
Y4Ge9Ir13
计算时间
2024-12-27 10:38:07
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: agm008596281).
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 agm008596281
data_agm008596281
_cell_length_a 4.00893
_cell_length_b 11.30359
_cell_length_c 19.56918
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 886.78288
_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 0.00000 0.50000 0.52253 1.00000
Y2 Y 0.50000 0.00000 0.47747 1.00000
Y3 Y 0.50000 0.19029 0.29250 1.00000
Y4 Y 0.00000 0.30971 0.70750 1.00000
Y5 Y 0.00000 0.69029 0.70750 1.00000
Y6 Y 0.50000 0.80971 0.29250 1.00000
Y7 Y 0.50000 0.50000 0.98044 1.00000
Y8 Y 0.00000 0.00000 0.01956 1.00000
Ge1 Ge 0.00000 0.18627 0.41919 1.00000
Ge2 Ge 0.50000 0.00000 0.89930 1.00000
Ge3 Ge 0.00000 0.50000 0.10070 1.00000
Ge4 Ge 0.00000 0.00000 0.60015 1.00000
Ge5 Ge 0.50000 0.50000 0.39985 1.00000
Ge6 Ge 0.50000 0.81998 0.08461 1.00000
Ge7 Ge 0.00000 0.68002 0.91539 1.00000
Ge8 Ge 0.00000 0.31998 0.91539 1.00000
Ge9 Ge 0.50000 0.31373 0.58081 1.00000
Ge10 Ge 0.50000 0.68627 0.58081 1.00000
Ge11 Ge 0.00000 0.81373 0.41919 1.00000
Ge12 Ge 0.50000 0.50000 0.76568 1.00000
Ge13 Ge 0.50000 0.18002 0.08461 1.00000
Ge14 Ge 0.00000 0.00000 0.23432 1.00000
Ge15 Ge 0.00000 0.36958 0.23101 1.00000
Ge16 Ge 0.00000 0.63042 0.23101 1.00000
Ge17 Ge 0.50000 0.86958 0.76899 1.00000
Ge18 Ge 0.50000 0.13042 0.76899 1.00000
Ir1 Ir 0.00000 0.20086 0.54657 1.00000
Ir2 Ir 0.00000 0.69098 0.03990 1.00000
Ir3 Ir 0.00000 0.30902 0.03990 1.00000
Ir4 Ir 0.50000 0.19098 0.96010 1.00000
Ir5 Ir 0.00000 0.87331 0.85429 1.00000
Ir6 Ir 0.50000 0.62669 0.14571 1.00000
Ir7 Ir 0.50000 0.37331 0.14571 1.00000
Ir8 Ir 0.00000 0.12669 0.85429 1.00000
Ir9 Ir 0.50000 0.29914 0.45343 1.00000
Ir10 Ir 0.50000 0.70086 0.45343 1.00000
Ir11 Ir 0.00000 0.79914 0.54657 1.00000
Ir12 Ir 0.00000 0.50000 0.84242 1.00000
Ir13 Ir 0.50000 0.00000 0.15758 1.00000
Ir14 Ir 0.50000 0.50000 0.64130 1.00000
Ir15 Ir 0.00000 0.00000 0.35870 1.00000
Ir16 Ir 0.50000 0.50000 0.27273 1.00000
Ir17 Ir 0.00000 0.00000 0.72727 1.00000
Ir18 Ir 0.00000 0.18300 0.16428 1.00000
Ir19 Ir 0.50000 0.31700 0.83572 1.00000
Ir20 Ir 0.50000 0.68300 0.83572 1.00000
Ir21 Ir 0.00000 0.81700 0.16428 1.00000
Ir22 Ir 0.50000 0.12366 0.64218 1.00000
Ir23 Ir 0.00000 0.37634 0.35782 1.00000
Ir24 Ir 0.00000 0.62366 0.35782 1.00000
Ir25 Ir 0.50000 0.87634 0.64218 1.00000
Ir26 Ir 0.50000 0.80902 0.96010 1.00000
