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Tc2IrRu

Alexandria ALEX

Alex-ID: agm005603582 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tc2IrRu
Alex-ID
agm005603582
元素数
3
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
231.74
ų
晶胞参数 a
6.5388
Å
晶胞参数 b
5.5376
Å
晶胞参数 c
8.4603
Å
α 角
130.84
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tc2IrRu
Tc
8.00 · 50.0%
Ir
4.00 · 25.0%
Ru
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.1795
eV/atom
形成能
-0.0195
eV/atom
校正后总能量
-155.7874
eV
原始总能量
-155.7874
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0051
eV
费米能级态密度
13.4421
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_3936_spg12

分解产物

Tc2IrRu

计算时间

2023-07-13 15:53:37.657517

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: agm005603582).

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 agm005603582
data_agm005603582
_cell_length_a     6.53877
_cell_length_b     5.53755
_cell_length_c     8.46033
_cell_angle_alpha  130.84357
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.74431
_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 0.00032 0.04290 0.79735 1.00000
  Tc2 Tc 0.99968 0.95710 0.20265 1.00000
  Tc3 Tc 0.50032 0.45710 0.70265 1.00000
  Tc4 Tc 0.49968 0.54290 0.29735 1.00000
  Tc5 Tc 0.29782 0.50031 0.00005 1.00000
  Tc6 Tc 0.70218 0.49969 0.99995 1.00000
  Tc7 Tc 0.79782 0.99969 0.49995 1.00000
  Tc8 Tc 0.20218 0.00031 0.50005 1.00000
  Ir1 Ir 0.00023 0.45027 0.20195 1.00000
  Ir2 Ir 0.99977 0.54973 0.79805 1.00000
  Ir3 Ir 0.50023 0.04973 0.29805 1.00000
  Ir4 Ir 0.49977 0.95027 0.70195 1.00000
  Ru1 Ru 0.79982 0.50031 0.50000 1.00000
  Ru2 Ru 0.20018 0.49969 0.50000 1.00000
  Ru3 Ru 0.29982 0.99969 0.00000 1.00000
  Ru4 Ru 0.70018 0.00031 1.00000 1.00000
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