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Tc2(IrRu)5

Alexandria ALEX

Alex-ID: agm005644145 · 空间群: P-1 (#2)

基础信息

化学式
Tc2(IrRu)5
Alex-ID
agm005644145
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
170.97
ų
晶胞参数 a
4.7158
Å
晶胞参数 b
4.7189
Å
晶胞参数 c
10.5168
Å
α 角
68.13
°
β 角
58.62
°
γ 角
59.96
°

组成

元素组成(原子分数)
组成信息
化学式
Tc2(IrRu)5
Tc
2.00 · 16.7%
Ir
5.00 · 41.7%
Ru
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0872
eV/atom
形成能
-0.0500
eV/atom
校正后总能量
-112.0167
eV
原始总能量
-112.0167
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
11.3763
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_141_spg2

分解产物

TcIr2 IrRu3 TcIr

计算时间

2023-06-19 07:55:36.168180

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: agm005644145).

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 agm005644145
data_agm005644145
_cell_length_a     4.71584
_cell_length_b     4.71891
_cell_length_c     10.51680
_cell_angle_alpha  68.13155
_cell_angle_beta   58.61657
_cell_angle_gamma  59.95967
_cell_volume       170.96996
_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
  Tc1 Tc 0.91538 0.41629 0.75012 1.00000
  Tc2 Tc 0.08462 0.58371 0.24988 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.33396 0.33762 0.99891 1.00000
  Ir3 Ir 0.41610 0.91658 0.25117 1.00000
  Ir4 Ir 0.58390 0.08342 0.74883 1.00000
  Ir5 Ir 0.66604 0.66238 0.00109 1.00000
  Ru1 Ru 0.83013 0.83070 0.50206 1.00000
  Ru2 Ru 0.25355 0.75133 0.74822 1.00000
  Ru3 Ru 0.74645 0.24867 0.25178 1.00000
  Ru4 Ru 0.16987 0.16930 0.49794 1.00000
  Ru5 Ru 0.00000 0.00000 0.00000 1.00000
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