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TbEr5Ir6

Alexandria ALEX

Alex-ID: agm040639986 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
TbEr5Ir6
Alex-ID
agm040639986
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
236.60
ų
晶胞参数 a
8.2801
Å
晶胞参数 b
8.2801
Å
晶胞参数 c
4.7490
Å
α 角
73.35
°
β 角
73.35
°
γ 角
118.61
°

组成

元素组成（原子分数）
组成信息
化学式
TbEr5Ir6
Tb
1.00 · 8.3%
Er
5.00 · 41.7%
Ir
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8686
eV/atom
校正后总能量
-91.0353
eV
原始总能量
-91.0353
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
3.7195
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

TbEr5Ir6

计算时间

2024-10-26 06:17:14.919488

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: agm040639986).

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 agm040639986
data_agm040639986
_cell_length_a     8.28012
_cell_length_b     8.28012
_cell_length_c     4.74903
_cell_angle_alpha  73.35407
_cell_angle_beta   73.35407
_cell_angle_gamma  118.60768
_cell_volume       236.59994
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.16703 0.83297 0.50000 1.00000
  Er2 Er 0.83297 0.16703 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Er4 Er 0.33313 0.66687 0.00000 1.00000
  Er5 Er 0.66687 0.33313 0.00000 1.00000
  Ir1 Ir 0.41872 0.08394 0.74874 1.00000
  Ir2 Ir 0.25276 0.25276 0.24723 1.00000
  Ir3 Ir 0.58128 0.91606 0.25126 1.00000
  Ir4 Ir 0.08394 0.41872 0.74874 1.00000
  Ir5 Ir 0.74724 0.74724 0.75277 1.00000
  Ir6 Ir 0.91606 0.58128 0.25126 1.00000
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