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Ta3(SiRu)4

Alexandria ALEX

Alex-ID: agm009654056 · 空间群: Immm (#71)

基础信息

化学式
Ta3(SiRu)4
Alex-ID
agm009654056
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
160.73
ų
晶胞参数 a
13.3869
Å
晶胞参数 b
13.3869
Å
晶胞参数 c
13.3869
Å
α 角
167.61
°
β 角
161.80
°
γ 角
22.08
°

组成

元素组成(原子分数)
组成信息
化学式
Ta3(SiRu)4
Ta
3.00 · 27.3%
Si
4.00 · 36.4%
Ru
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1966
eV/atom
形成能
-0.4693
eV/atom
校正后总能量
-99.5157
eV
原始总能量
-99.5157
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
6.1953
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_137_spg12

分解产物

TaSiRu SiRu

计算时间

2024-04-19 22:15:24.179741

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: agm009654056).

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 agm009654056
data_agm009654056
_cell_length_a     13.38690
_cell_length_b     13.38690
_cell_length_c     13.38690
_cell_angle_alpha  167.61391
_cell_angle_beta   161.79616
_cell_angle_gamma  22.07762
_cell_volume       160.73359
_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 0.14105 0.14105 0.00000 1.00000
  Ta2 Ta 0.85895 0.85895 0.00000 1.00000
  Ta3 Ta 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.68681 0.68681 0.00000 1.00000
  Si2 Si 0.04803 0.54803 0.50000 1.00000
  Si3 Si 0.95197 0.45197 0.50000 1.00000
  Si4 Si 0.31319 0.31319 0.00000 1.00000
  Ru1 Ru 0.23276 0.73276 0.50000 1.00000
  Ru2 Ru 0.40506 0.40506 0.00000 1.00000
  Ru3 Ru 0.59494 0.59494 0.00000 1.00000
  Ru4 Ru 0.76724 0.26724 0.50000 1.00000
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