导航

HEAS Data Platform · 材料科学计算数据库

Ti4IrRu3

Alexandria ALEX

Alex-ID: agm033362601 · 空间群: P4/mmm (#123)

基础信息

化学式
Ti4IrRu3
Alex-ID
agm033362601
元素数
3
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
117.68
ų
晶胞参数 a
4.3634
Å
晶胞参数 b
4.3634
Å
晶胞参数 c
6.1809
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
Ti4IrRu3
Ti
4.00 · 50.0%
Ir
1.00 · 12.5%
Ru
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0080
eV/atom
形成能
-0.7845
eV/atom
校正后总能量
-74.5445
eV
原始总能量
-74.5445
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
3.1441
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_711_spg8

分解产物

Ti5IrRu4 TiIr

计算时间

2024-11-09 06:22:38.585338

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: agm033362601).

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 agm033362601
data_agm033362601
_cell_length_a     4.36340
_cell_length_b     4.36340
_cell_length_c     6.18086
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       117.67888
_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 0.50000 0.25313 1.00000
  Ti2 Ti 0.00000 0.50000 0.74687 1.00000
  Ti3 Ti 0.50000 0.00000 0.74687 1.00000
  Ti4 Ti 0.50000 0.00000 0.25313 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.50000 0.50000 0.50000 1.00000
获取直接链接