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Tb2Ho3ThRu6

Alexandria ALEX

Alex-ID: agm047192532 · 空间群: Immm (#71)

基础信息

化学式
Tb2Ho3ThRu6
Alex-ID
agm047192532
元素数
4
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
239.81
ų
晶胞参数 a
8.3564
Å
晶胞参数 b
8.3564
Å
晶胞参数 c
8.3564
Å
α 角
146.28
°
β 角
131.64
°
γ 角
60.25
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Ho3ThRu6
Tb
2.00 · 16.7%
Ho
3.00 · 25.0%
Th
1.00 · 8.3%
Ru
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0026
eV/atom
形成能
-0.4000
eV/atom
校正后总能量
-90.8778
eV
原始总能量
-90.8778
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
6.5832
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_530_spg12

分解产物

Tb4Ru3 Ho3ThRu4 TbRu2

计算时间

2025-02-28 16:10:01

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: agm047192532).

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 agm047192532
data_agm047192532
_cell_length_a     8.35635
_cell_length_b     8.35635
_cell_length_c     8.35635
_cell_angle_alpha  146.28265
_cell_angle_beta   131.64233
_cell_angle_gamma  60.24682
_cell_volume       239.80611
_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 0.83518 0.83518 0.00000 1.00000
  Tb2 Tb 0.16482 0.16482 0.00000 1.00000
  Ho1 Ho 0.67288 0.17288 0.50000 1.00000
  Ho2 Ho 0.32712 0.82712 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.41898 0.66286 0.75612 1.00000
  Ru2 Ru 0.26051 0.00000 0.26051 1.00000
  Ru3 Ru 0.58102 0.33714 0.24388 1.00000
  Ru4 Ru 0.09326 0.33714 0.75612 1.00000
  Ru5 Ru 0.73949 0.00000 0.73949 1.00000
  Ru6 Ru 0.90674 0.66286 0.24388 1.00000
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