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Er5HfIr6

Alexandria ALEX

Alex-ID: agm068302056 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Er5HfIr6
Alex-ID
agm068302056
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
231.06
ų
晶胞参数 a
8.2021
Å
晶胞参数 b
8.2021
Å
晶胞参数 c
8.2021
Å
α 角
146.69
°
β 角
129.63
°
γ 角
61.74
°

组成

元素组成（原子分数）
组成信息
化学式
Er5HfIr6
Er
5.00 · 41.7%
Hf
1.00 · 8.3%
Ir
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0066
eV/atom
形成能
-0.8983
eV/atom
校正后总能量
-96.7130
eV
原始总能量
-96.7130
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
4.3291
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

Er5HfIr6

计算时间

2024-10-26 16:09:56.447889

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: agm068302056).

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 agm068302056
data_agm068302056
_cell_length_a     8.20213
_cell_length_b     8.20213
_cell_length_c     8.20213
_cell_angle_alpha  146.69131
_cell_angle_beta   129.62902
_cell_angle_gamma  61.73578
_cell_volume       231.06218
_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
  Er1 Er 0.66922 0.66922 0.00000 1.00000
  Er2 Er 0.83519 0.33519 0.50000 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Er4 Er 0.16481 0.66481 0.50000 1.00000
  Er5 Er 0.33078 0.33078 0.00000 1.00000
  Hf1 Hf 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.57997 0.83859 0.74138 1.00000
  Ir2 Ir 0.09721 0.83859 0.25862 1.00000
  Ir3 Ir 0.73306 0.50000 0.23306 1.00000
  Ir4 Ir 0.26694 0.50000 0.76694 1.00000
  Ir5 Ir 0.90279 0.16141 0.74138 1.00000
  Ir6 Ir 0.42003 0.16141 0.25862 1.00000
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