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Y2Be4Ir5

Alexandria ALEX

Alex-ID: agm005666347 · 空间群: Fmmm (#69)

基础信息

化学式
Y2Be4Ir5
Alex-ID
agm005666347
元素数
3
位点数
11
空间群
Fmmm (#69)
晶系
orthorhombic
体积
166.11
ų
晶胞参数 a
5.6783
Å
晶胞参数 b
5.4983
Å
晶胞参数 c
6.8310
Å
α 角
77.61
°
β 角
65.44
°
γ 角
58.91
°

组成

元素组成(原子分数)
组成信息
化学式
Y2Be4Ir5
Y
2.00 · 18.2%
Be
4.00 · 36.4%
Ir
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0326
eV/atom
形成能
-0.6521
eV/atom
校正后总能量
-79.3089
eV
原始总能量
-79.3089
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
5.7313
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_188_spg69

分解产物

Y(BeIr)2 Be2Ir YIr2

计算时间

2023-06-21 10:02:28.898769

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: agm005666347).

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 agm005666347
data_agm005666347
_cell_length_a     5.67831
_cell_length_b     5.49828
_cell_length_c     6.83100
_cell_angle_alpha  77.60684
_cell_angle_beta   65.44112
_cell_angle_gamma  58.91081
_cell_volume       166.11494
_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 0.86451 0.00000 0.27098 1.00000
  Y2 Y 0.13549 1.00000 0.72902 1.00000
  Be1 Be 0.47348 0.31713 0.73592 1.00000
  Be2 Be 0.52652 0.68287 0.26408 1.00000
  Be3 Be 0.20939 0.31713 0.26408 1.00000
  Be4 Be 0.79061 0.68287 0.73592 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Ir3 Ir 0.50000 0.50000 0.00000 1.00000
  Ir4 Ir 0.25000 0.50000 0.50000 1.00000
  Ir5 Ir 0.75000 0.50000 0.50000 1.00000
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