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TbHo3(ErIr3)2

Alexandria ALEX

Alex-ID: agm043608889 · 空间群: Immm (#71)

基础信息

化学式
TbHo3(ErIr3)2
Alex-ID
agm043608889
元素数
4
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
238.21
ų
晶胞参数 a
8.2997
Å
晶胞参数 b
8.2997
Å
晶胞参数 c
4.7595
Å
α 角
73.35
°
β 角
73.35
°
γ 角
118.62
°

组成

元素组成(原子分数)
组成信息
化学式
TbHo3(ErIr3)2
Tb
1.00 · 8.3%
Ho
3.00 · 25.0%
Er
2.00 · 16.7%
Ir
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0123
eV/atom
形成能
-0.8516
eV/atom
校正后总能量
-90.8785
eV
原始总能量
-90.8785
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0045
eV
费米能级态密度
3.7080
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_208_spg12

分解产物

TbHo2Ir3 HoEr2Ir3

计算时间

2024-11-03 04:32:30.369765

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: agm043608889).

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 agm043608889
data_agm043608889
_cell_length_a     8.29971
_cell_length_b     8.29971
_cell_length_c     4.75953
_cell_angle_alpha  73.35453
_cell_angle_beta   73.35453
_cell_angle_gamma  118.61851
_cell_volume       238.20710
_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 0.50000 1.00000
  Ho1 Ho 0.16704 0.83296 0.00000 1.00000
  Ho2 Ho 0.83296 0.16704 0.00000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.33318 0.66682 0.50000 1.00000
  Er2 Er 0.66682 0.33318 0.50000 1.00000
  Ir1 Ir 0.91608 0.58124 0.75129 1.00000
  Ir2 Ir 0.74729 0.74729 0.25267 1.00000
  Ir3 Ir 0.08392 0.41876 0.24871 1.00000
  Ir4 Ir 0.58124 0.91608 0.75129 1.00000
  Ir5 Ir 0.25271 0.25271 0.74733 1.00000
  Ir6 Ir 0.41876 0.08392 0.24871 1.00000
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