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Ta6Ir5Ru

Alexandria ALEX

Alex-ID: agm006074073 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ta6Ir5Ru
Alex-ID
agm006074073
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
193.55
ų
晶胞参数 a
4.7984
Å
晶胞参数 b
5.8172
Å
晶胞参数 c
7.5297
Å
α 角
67.42
°
β 角
86.15
°
γ 角
90.05
°

组成

元素组成（原子分数）
组成信息
化学式
Ta6Ir5Ru
Ru
1.00 · 8.3%
Ir
5.00 · 41.7%
Ta
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0374
eV/atom
形成能
-0.5337
eV/atom
校正后总能量
-131.1012
eV
原始总能量
-131.1012
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
9.7682
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_71_spg12

分解产物

Ta2Ir Ta2Ir3Ru

计算时间

2023-09-05 05:32:41.491301

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: agm006074073).

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 agm006074073
data_agm006074073
_cell_length_a     4.79843
_cell_length_b     5.81725
_cell_length_c     7.52974
_cell_angle_alpha  67.41727
_cell_angle_beta   86.15095
_cell_angle_gamma  90.05472
_cell_volume       193.54767
_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
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.66259 0.16765 0.66475 1.00000
  Ir2 Ir 0.33522 0.33367 0.33262 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
  Ir4 Ir 0.66478 0.66633 0.66738 1.00000
  Ir5 Ir 0.33741 0.83235 0.33525 1.00000
  Ta1 Ta 0.83793 0.58451 0.33184 1.00000
  Ta2 Ta 0.83780 0.08370 0.33178 1.00000
  Ta3 Ta 0.50003 0.75078 0.00015 1.00000
  Ta4 Ta 0.49997 0.24922 0.99985 1.00000
  Ta5 Ta 0.16220 0.91630 0.66822 1.00000
  Ta6 Ta 0.16207 0.41549 0.66816 1.00000
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