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YbAlIr

Alexandria ALEX

Alex-ID: agm002197898 · 空间群: Pbcm (#57)

Alexandria Database API

基础信息

化学式
YbAlIr
Alex-ID
agm002197898
元素数
3
位点数
12
空间群
Pbcm (#57)
晶系
orthorhombic
体积
238.99
ų
晶胞参数 a
5.6528
Å
晶胞参数 b
5.6841
Å
晶胞参数 c
7.4380
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
YbAlIr
Ir
4.00 · 33.3%
Yb
4.00 · 33.3%
Al
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0526
eV/atom
形成能
-0.7600
eV/atom
校正后总能量
-65.6502
eV
原始总能量
-65.6502
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0107
eV
费米能级态密度
52.8674
总磁矩
0.8821
μB

其他信息

原型 ID

ABC_9649_spg29

分解产物

YbAlIr

计算时间

2023-03-24 06:22:35.887007

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: agm002197898).

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 agm002197898
data_agm002197898
_cell_length_a     5.65277
_cell_length_b     5.68413
_cell_length_c     7.43799
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.99036
_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
  Ir1 Ir 0.25000 0.14594 0.97432 1.00000
  Ir2 Ir 0.25000 0.85406 0.47432 1.00000
  Ir3 Ir 0.75000 0.14594 0.52568 1.00000
  Ir4 Ir 0.75000 0.85406 0.02568 1.00000
  Yb1 Yb 0.25000 0.36218 0.60104 1.00000
  Yb2 Yb 0.75000 0.63782 0.39896 1.00000
  Yb3 Yb 0.75000 0.36218 0.89896 1.00000
  Yb4 Yb 0.25000 0.63782 0.10104 1.00000
  Al1 Al 0.00000 0.10172 0.25000 1.00000
  Al2 Al 0.50000 0.10172 0.25000 1.00000
  Al3 Al 0.50000 0.89828 0.75000 1.00000
  Al4 Al 0.00000 0.89828 0.75000 1.00000
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