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SrYb9Ir2

Alexandria ALEX

Alex-ID: agm101913064 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式
SrYb9Ir2
Alex-ID
agm101913064
元素数
3
位点数
12
空间群
P6/mmm (#191)
晶系
hexagonal
体积
399.69
ų
晶胞参数 a
10.3057
Å
晶胞参数 b
10.3057
Å
晶胞参数 c
4.3455
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
SrYb9Ir2
Sr
1.00 · 8.3%
Yb
9.00 · 75.0%
Ir
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0378
eV/atom
形成能
-0.3316
eV/atom
校正后总能量
-37.1242
eV
原始总能量
-37.1242
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
115.5422
总磁矩
1.6536
μB

其他信息

原型 ID

AB2C9_8_spg191

分解产物

SrYb3 Yb3Ir

计算时间

2025-05-21 12:03:33

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: agm101913064).

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 agm101913064
data_agm101913064
_cell_length_a     10.30570
_cell_length_b     10.30570
_cell_length_c     4.34549
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       399.69060
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Yb1 Yb 0.21726 0.78274 0.50000 1.00000
  Yb2 Yb 0.00000 0.50000 0.00000 1.00000
  Yb3 Yb 0.50000 0.50000 0.00000 1.00000
  Yb4 Yb 0.21726 0.43451 0.50000 1.00000
  Yb5 Yb 0.78274 0.21726 0.50000 1.00000
  Yb6 Yb 0.43451 0.21726 0.50000 1.00000
  Yb7 Yb 0.78274 0.56549 0.50000 1.00000
  Yb8 Yb 0.50000 0.00000 0.00000 1.00000
  Yb9 Yb 0.56549 0.78274 0.50000 1.00000
  Ir1 Ir 0.33333 0.66667 0.00000 1.00000
  Ir2 Ir 0.66667 0.33333 0.00000 1.00000
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