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TaCr5Ru6

Alexandria ALEX

Alex-ID: agm063929652 · 空间群: Cmmm (#65)

基础信息

化学式
TaCr5Ru6
Alex-ID
agm063929652
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
166.97
ų
晶胞参数 a
6.8211
Å
晶胞参数 b
6.8211
Å
晶胞参数 c
5.9791
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.12
°

组成

元素组成(原子分数)
组成信息
化学式
TaCr5Ru6
Ta
1.00 · 8.3%
Cr
5.00 · 41.7%
Ru
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1546
eV/atom
形成能
0.0750
eV/atom
校正后总能量
-114.7242
eV
原始总能量
-114.7242
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
16.1743
总磁矩
11.0708
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

Ta3Ru5 Ru Cr

计算时间

2024-10-21 15:43:36.708737

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: agm063929652).

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 agm063929652
data_agm063929652
_cell_length_a     6.82114
_cell_length_b     6.82114
_cell_length_c     5.97906
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.11602
_cell_volume       166.97093
_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 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.16264 0.83736 0.50000 1.00000
  Cr2 Cr 0.82837 0.17163 0.00000 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  Cr4 Cr 0.17163 0.82837 0.00000 1.00000
  Cr5 Cr 0.83736 0.16264 0.50000 1.00000
  Ru1 Ru 0.33047 0.66953 0.25913 1.00000
  Ru2 Ru 0.33047 0.66953 0.74087 1.00000
  Ru3 Ru 0.00000 0.00000 0.74451 1.00000
  Ru4 Ru 0.00000 0.00000 0.25549 1.00000
  Ru5 Ru 0.66953 0.33047 0.25913 1.00000
  Ru6 Ru 0.66953 0.33047 0.74087 1.00000
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