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TiAlRu2

Alexandria ALEX

Alex-ID: agm106976288 · 空间群: Pmma (#51)

基础信息

化学式
TiAlRu2
Alex-ID
agm106976288
元素数
3
位点数
8
空间群
Pmma (#51)
晶系
orthorhombic
体积
112.86
ų
晶胞参数 a
3.0710
Å
晶胞参数 b
4.2977
Å
晶胞参数 c
8.5509
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TiAlRu2
Ti
2.00 · 25.0%
Al
2.00 · 25.0%
Ru
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0227
eV/atom
形成能
-0.7449
eV/atom
校正后总能量
-66.3433
eV
原始总能量
-66.3433
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
7.2381
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_387_spg31

分解产物

TiAl2Ru3 Ti2AlRu3

计算时间

2025-06-30 13:23:42

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: agm106976288).

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 agm106976288
data_agm106976288
_cell_length_a     3.07102
_cell_length_b     4.29765
_cell_length_c     8.55091
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       112.85633
_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 0.00000 0.75000 0.13452 1.00000
  Ti2 Ti 0.00000 0.25000 0.86548 1.00000
  Al1 Al 0.00000 0.75000 0.62634 1.00000
  Al2 Al 0.00000 0.25000 0.37366 1.00000
  Ru1 Ru 0.50000 0.75000 0.37950 1.00000
  Ru2 Ru 0.50000 0.25000 0.62050 1.00000
  Ru3 Ru 0.50000 0.75000 0.87726 1.00000
  Ru4 Ru 0.50000 0.25000 0.12274 1.00000
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