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TaIr3

Alexandria ALEX

Alex-ID: agm005495760 · 空间群: Cmcm (#63)

基础信息

化学式
TaIr3
Alex-ID
agm005495760
元素数
2
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
132.52
ų
晶胞参数 a
5.3792
Å
晶胞参数 b
5.3792
Å
晶胞参数 c
4.5806
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.93
°

组成

元素组成(原子分数)
组成信息
化学式
TaIr3
Ta
2.00 · 25.0%
Ir
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.7733
eV/atom
形成能
0.0924
eV/atom
校正后总能量
-76.1319
eV
原始总能量
-76.1319
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0208
eV
费米能级态密度
10.5523
总磁矩
0.0004
μB

其他信息

原型 ID

AB3_4_spg59

分解产物

TaIr3

计算时间

2023-03-19 04:36:37.676119

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: agm005495760).

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 agm005495760
data_agm005495760
_cell_length_a     5.37920
_cell_length_b     5.37920
_cell_length_c     4.58056
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.92977
_cell_volume       132.52479
_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
  Ta1 Ta 0.40755 0.59245 0.75000 1.00000
  Ta2 Ta 0.59245 0.40755 0.25000 1.00000
  Ir1 Ir 0.92169 0.07831 0.25000 1.00000
  Ir2 Ir 0.07831 0.92169 0.75000 1.00000
  Ir3 Ir 0.42528 0.91332 0.25000 1.00000
  Ir4 Ir 0.57472 0.08668 0.75000 1.00000
  Ir5 Ir 0.08668 0.57472 0.25000 1.00000
  Ir6 Ir 0.91332 0.42528 0.75000 1.00000
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