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Ta3RuRh2

Alexandria ALEX

Alex-ID: agm005708447 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Ta3RuRh2
Alex-ID
agm005708447
元素数
3
位点数
12
空间群
Imma (#74)
晶系
orthorhombic
体积
192.36
ų
晶胞参数 a
4.1342
Å
晶胞参数 b
7.5575
Å
晶胞参数 c
7.5575
Å
α 角
111.33
°
β 角
105.87
°
γ 角
105.87
°

组成

元素组成（原子分数）
组成信息
化学式
Ta3RuRh2
Ta
6.00 · 50.0%
Ru
2.00 · 16.7%
Rh
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0471
eV/atom
形成能
-0.4062
eV/atom
校正后总能量
-123.9476
eV
原始总能量
-123.9476
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
11.6737
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_898_spg74

分解产物

Ta6Ru5Rh Ta3Ru TaRh2

计算时间

2023-08-24 17:08:19.116357

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: agm005708447).

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 agm005708447
data_agm005708447
_cell_length_a     4.13420
_cell_length_b     7.55745
_cell_length_c     7.55745
_cell_angle_alpha  111.32892
_cell_angle_beta   105.87478
_cell_angle_gamma  105.87476
_cell_volume       192.35658
_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 0.49121 0.82330 0.65903 1.00000
  Ta2 Ta 0.99121 0.65903 0.82330 1.00000
  Ta3 Ta 0.50000 0.50000 0.00000 1.00000
  Ta4 Ta 0.50879 0.17670 0.34097 1.00000
  Ta5 Ta 0.00000 0.00000 0.50000 1.00000
  Ta6 Ta 0.00879 0.34097 0.17670 1.00000
  Ru1 Ru 0.25000 0.41159 0.58841 1.00000
  Ru2 Ru 0.75000 0.58841 0.41159 1.00000
  Rh1 Rh 0.25000 0.08088 0.91912 1.00000
  Rh2 Rh 0.25000 0.75732 0.24268 1.00000
  Rh3 Rh 0.75000 0.91912 0.08088 1.00000
  Rh4 Rh 0.75000 0.24268 0.75732 1.00000
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