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Ti4Os3Ru

Alexandria ALEX

Alex-ID: agm015437379 · 空间群: I4/mmm (#139)

基础信息

化学式
Ti4Os3Ru
Alex-ID
agm015437379
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
117.95
ų
晶胞参数 a
6.9093
Å
晶胞参数 b
6.9093
Å
晶胞参数 c
6.9093
Å
α 角
143.14
°
β 角
143.14
°
γ 角
53.11
°

组成

元素组成(原子分数)
组成信息
化学式
Ti4Os3Ru
Ti
4.00 · 50.0%
Os
3.00 · 37.5%
Ru
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0026
eV/atom
形成能
-0.7245
eV/atom
校正后总能量
-80.3405
eV
原始总能量
-80.3405
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0375
eV
费米能级态密度
2.1280
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_344_spg139

分解产物

Ti4Os3Ru

计算时间

2024-11-03 05:42:15.323514

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: agm015437379).

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 agm015437379
data_agm015437379
_cell_length_a     6.90934
_cell_length_b     6.90934
_cell_length_c     6.90934
_cell_angle_alpha  143.14123
_cell_angle_beta   143.14123
_cell_angle_gamma  53.11342
_cell_volume       117.94865
_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
  Ti1 Ti 0.87519 0.37519 0.50000 1.00000
  Ti2 Ti 0.12481 0.62481 0.50000 1.00000
  Ti3 Ti 0.62481 0.12481 0.50000 1.00000
  Ti4 Ti 0.37519 0.87519 0.50000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.24985 0.24985 0.00000 1.00000
  Os3 Os 0.75015 0.75015 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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