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Y2Ir

Alexandria ALEX

Alex-ID: agm005513675 · 空间群: I4_1/amd (#141)

基础信息

化学式
Y2Ir
Alex-ID
agm005513675
元素数
2
位点数
12
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
281.14
ų
晶胞参数 a
4.2590
Å
晶胞参数 b
4.2590
Å
晶胞参数 c
15.7893
Å
α 角
97.75
°
β 角
97.75
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y2Ir
Y
8.00 · 66.7%
Ir
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.4031
eV/atom
形成能
-0.3095
eV/atom
校正后总能量
-90.8623
eV
原始总能量
-90.8623
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
9.1794
总磁矩
0.0001
μB

其他信息

原型 ID

AB2_2382_spg141

分解产物

Y7Ir3 Y5Ir3

计算时间

2023-05-05 07:43:41

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: agm005513675).

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 agm005513675
data_agm005513675
_cell_length_a     4.25896
_cell_length_b     4.25896
_cell_length_c     15.78930
_cell_angle_alpha  97.75103
_cell_angle_beta   97.75103
_cell_angle_gamma  90.00000
_cell_volume       281.14084
_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 0.25126 0.25126 0.50251 1.00000
  Y2 Y 0.74874 0.74874 0.49749 1.00000
  Y3 Y 0.50126 0.00126 0.00251 1.00000
  Y4 Y 0.99874 0.49874 0.99749 1.00000
  Y5 Y 0.41372 0.41372 0.82745 1.00000
  Y6 Y 0.58628 0.58628 0.17255 1.00000
  Y7 Y 0.66372 0.16372 0.32745 1.00000
  Y8 Y 0.83628 0.33628 0.67255 1.00000
  Ir1 Ir 0.07448 0.07448 0.14897 1.00000
  Ir2 Ir 0.92552 0.92552 0.85103 1.00000
  Ir3 Ir 0.32448 0.82448 0.64897 1.00000
  Ir4 Ir 0.17552 0.67552 0.35103 1.00000
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