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Y3Ag2Ir

Alexandria ALEX

Alex-ID: agm017159454 · 空间群: P-1 (#2)

基础信息

化学式
Y3Ag2Ir
Alex-ID
agm017159454
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
286.41
ų
晶胞参数 a
5.9966
Å
晶胞参数 b
7.2974
Å
晶胞参数 c
7.5705
Å
α 角
93.76
°
β 角
110.13
°
γ 角
109.77
°

组成

元素组成(原子分数)
组成信息
化学式
Y3Ag2Ir
Y
6.00 · 50.0%
Ag
4.00 · 33.3%
Ir
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5319
eV/atom
校正后总能量
-74.2883
eV
原始总能量
-74.2883
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0319
eV
费米能级态密度
8.2058
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_172_spg2

分解产物

Y3Ag2Ir

计算时间

2025-01-22 03:24:02

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: agm017159454).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm017159454
data_agm017159454
_cell_length_a     5.99656
_cell_length_b     7.29738
_cell_length_c     7.57048
_cell_angle_alpha  93.75942
_cell_angle_beta   110.13372
_cell_angle_gamma  109.77455
_cell_volume       286.41436
_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 0.40882 0.20876 0.45131 1.00000
  Y2 Y 0.59118 0.79124 0.54869 1.00000
  Y3 Y 0.90647 0.44292 0.25504 1.00000
  Y4 Y 0.24063 0.09408 0.85202 1.00000
  Y5 Y 0.75937 0.90592 0.14798 1.00000
  Y6 Y 0.09353 0.55708 0.74496 1.00000
  Ag1 Ag 0.21991 0.81798 0.14574 1.00000
  Ag2 Ag 0.37940 0.48234 0.14774 1.00000
  Ag3 Ag 0.62060 0.51766 0.85226 1.00000
  Ag4 Ag 0.78009 0.18202 0.85426 1.00000
  Ir1 Ir 0.09031 0.82745 0.49697 1.00000
  Ir2 Ir 0.90969 0.17255 0.50303 1.00000
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