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Ta3Re

Alexandria ALEX

Alex-ID: agm003190843 · 空间群: Immm (#71)

基础信息

化学式
Ta3Re
Alex-ID
agm003190843
元素数
2
位点数
4
空间群
Immm (#71)
晶系
orthorhombic
体积
68.91
ų
晶胞参数 a
4.5774
Å
晶胞参数 b
3.2326
Å
晶胞参数 c
5.4348
Å
α 角
72.70
°
β 角
65.09
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ta3Re
Re
1.00 · 25.0%
Ta
3.00 · 75.0%

能量与稳定性

凸包上方能量
0.0107
eV/atom
形成能
-0.2499
eV/atom
校正后总能量
-49.0057
eV
原始总能量
-49.0057
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0179
eV
费米能级态密度
3.1093
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_1_spg44

分解产物

Ta4Re Ta2Re

计算时间

2021-12-07 00:06:57

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: agm003190843).

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 agm003190843
data_agm003190843
_cell_length_a     4.57740
_cell_length_b     3.23256
_cell_length_c     5.43478
_cell_angle_alpha  72.69873
_cell_angle_beta   65.09460
_cell_angle_gamma  90.00000
_cell_volume       68.90614
_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
  Re1 Re 0.91661 0.00000 0.00000 1.00000
  Ta1 Ta 0.15841 0.74168 0.51663 1.00000
  Ta2 Ta 0.41661 0.50000 0.00000 1.00000
  Ta3 Ta 0.67504 0.25832 0.48337 1.00000
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