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Re2Ni

Alexandria ALEX

Alex-ID: agm005455068 · 空间群: I4_1/amd (#141)

基础信息

化学式
Re2Ni
Alex-ID
agm005455068
元素数
2
位点数
6
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
84.74
ų
晶胞参数 a
12.4704
Å
晶胞参数 b
12.4704
Å
晶胞参数 c
12.4704
Å
α 角
167.93
°
β 角
167.93
°
γ 角
17.10
°

组成

元素组成(原子分数)
组成信息
化学式
Re2Ni
Re
4.00 · 66.7%
Ni
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.4450
eV/atom
形成能
0.3493
eV/atom
校正后总能量
-59.2645
eV
原始总能量
-59.2645
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
5.3576
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_62_spg141

分解产物

ReNi4 Re3Ni

计算时间

2023-03-23 02:09:13.634242

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: agm005455068).

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 agm005455068
data_agm005455068
_cell_length_a     12.47041
_cell_length_b     12.47041
_cell_length_c     12.47041
_cell_angle_alpha  167.93386
_cell_angle_beta   167.93386
_cell_angle_gamma  17.09593
_cell_volume       84.73768
_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 0.32606 0.82606 0.50000 1.00000
  Re2 Re 0.17394 0.67394 0.50000 1.00000
  Re3 Re 0.57606 0.57606 0.00000 1.00000
  Re4 Re 0.42394 0.42394 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
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