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U2ReTc

Alexandria ALEX

Alex-ID: agm005697293 · 空间群: C2/m (#12)

基础信息

化学式
U2ReTc
Alex-ID
agm005697293
元素数
3
位点数
4
空间群
C2/m (#12)
晶系
monoclinic
体积
78.85
ų
晶胞参数 a
3.1565
Å
晶胞参数 b
4.3290
Å
晶胞参数 c
6.1979
Å
α 角
91.01
°
β 角
90.00
°
γ 角
111.38
°

组成

元素组成(原子分数)
组成信息
化学式
U2ReTc
U
2.00 · 50.0%
Re
1.00 · 25.0%
Tc
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.3801
eV/atom
形成能
0.2709
eV/atom
校正后总能量
-44.3068
eV
原始总能量
-44.3068
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
7.7569
总磁矩
1.7668
μB

其他信息

原型 ID

ABC2_951_spg12

分解产物

Re U2Tc

计算时间

2023-07-13 16:29:41.089988

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: agm005697293).

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 agm005697293
data_agm005697293
_cell_length_a     3.15654
_cell_length_b     4.32904
_cell_length_c     6.19793
_cell_angle_alpha  91.01025
_cell_angle_beta   90.00000
_cell_angle_gamma  111.38157
_cell_volume       78.85021
_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
  U1 U 0.72560 0.45119 0.75260 1.00000
  U2 U 0.27440 0.54881 0.24740 1.00000
  Re1 Re 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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