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Ta4CrIr

Alexandria ALEX

Alex-ID: agm005446610 · 空间群: F-43m (#216)

基础信息

化学式
Ta4CrIr
Alex-ID
agm005446610
元素数
3
位点数
6
空间群
F-43m (#216)
晶系
cubic
体积
107.37
ų
晶胞参数 a
5.3350
Å
晶胞参数 b
5.3350
Å
晶胞参数 c
5.3350
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ta4CrIr
Ta
4.00 · 66.7%
Cr
1.00 · 16.7%
Ir
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.7528
eV/atom
形成能
0.4035
eV/atom
校正后总能量
-63.4738
eV
原始总能量
-63.4738
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
3.8911
总磁矩
3.0534
μB

其他信息

原型 ID

ABC4_12_spg216

分解产物

TaCr2 Ta3Ir Ta

计算时间

2023-03-20 16:32:08.144113

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: agm005446610).

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 agm005446610
data_agm005446610
_cell_length_a     5.33499
_cell_length_b     5.33499
_cell_length_c     5.33499
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       107.37089
_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 0.87415 0.37528 0.37528 1.00000
  Ta2 Ta 0.37528 0.37528 0.87415 1.00000
  Ta3 Ta 0.37528 0.87415 0.37528 1.00000
  Ta4 Ta 0.37528 0.37528 0.37528 1.00000
  Cr1 Cr 0.75000 0.75000 0.75000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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