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TaRu3Rh

Alexandria ALEX

Alex-ID: agm005873579 · 空间群: R-3m (#166)

基础信息

化学式
TaRu3Rh
Alex-ID
agm005873579
元素数
3
位点数
5
空间群
R-3m (#166)
晶系
trigonal
体积
99.59
ų
晶胞参数 a
5.2706
Å
晶胞参数 b
5.2706
Å
晶胞参数 c
5.1378
Å
α 角
59.14
°
β 角
59.14
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
TaRu3Rh
Ta
1.00 · 20.0%
Ru
3.00 · 60.0%
Rh
1.00 · 20.0%

能量与稳定性

凸包上方能量
1.3995
eV/atom
形成能
1.1103
eV/atom
校正后总能量
-41.4801
eV
原始总能量
-41.4801
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
8.2628
总磁矩
2.1615
μB

其他信息

原型 ID

ABC3_688_spg12

分解产物

TaRh3 Ta3Ru5 Ru

计算时间

2023-07-05 14:42:09.211961

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: agm005873579).

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 agm005873579
data_agm005873579
_cell_length_a     5.27061
_cell_length_b     5.27061
_cell_length_c     5.13778
_cell_angle_alpha  59.14106
_cell_angle_beta   59.14106
_cell_angle_gamma  60.00000
_cell_volume       99.59091
_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
  Ta1 Ta 0.47500 0.47500 0.57500 1.00000
  Ru1 Ru 0.47500 0.97501 0.57499 1.00000
  Ru2 Ru 0.97501 0.47500 0.57499 1.00000
  Ru3 Ru 0.97501 0.97501 0.57499 1.00000
  Rh1 Rh 0.97499 0.97499 0.07504 1.00000
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