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TiIrRu

Alexandria ALEX

Alex-ID: agm005656547 · 空间群: P6_3/mmc (#194)

基础信息

化学式
TiIrRu
Alex-ID
agm005656547
元素数
3
位点数
6
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
87.53
ų
晶胞参数 a
4.3313
Å
晶胞参数 b
5.3875
Å
晶胞参数 c
4.3312
Å
α 角
90.00
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TiIrRu
Ti
2.00 · 33.3%
Ir
2.00 · 33.3%
Ru
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1756
eV/atom
形成能
-0.4813
eV/atom
校正后总能量
-54.9512
eV
原始总能量
-54.9512
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
5.3772
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_3_spg194

分解产物

TiIr3 Ru TiRu

计算时间

2023-06-18 13:10:29.696831

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: agm005656547).

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 agm005656547
data_agm005656547
_cell_length_a     4.33125
_cell_length_b     5.38752
_cell_length_c     4.33121
_cell_angle_alpha  90.00000
_cell_angle_beta   120.00037
_cell_angle_gamma  90.00000
_cell_volume       87.52672
_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 0.66665 0.75000 0.83331 1.00000
  Ti2 Ti 0.33335 0.25000 0.16669 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.33334 0.75000 0.16668 1.00000
  Ru2 Ru 0.66666 0.25000 0.83332 1.00000
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