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ReTc4

Alexandria ALEX

Alex-ID: agm005526656 · 空间群: I-43m (#217)

Alexandria Database API

基础信息

化学式
ReTc4
Alex-ID
agm005526656
元素数
2
位点数
20
空间群
I-43m (#217)
晶系
cubic
体积
326.30
ų
晶胞参数 a
7.5118
Å
晶胞参数 b
7.5118
Å
晶胞参数 c
7.5118
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
ReTc4
Re
4.00 · 20.0%
Tc
16.00 · 80.0%

能量与稳定性

凸包上方能量
0.6018
eV/atom
形成能
0.5985
eV/atom
校正后总能量
-203.6782
eV
原始总能量
-203.6781
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
16.6797
总磁矩
-0.0020
μB

其他信息

原型 ID

AB4_41_spg217

分解产物

ReTc3 Tc

计算时间

2023-10-30 20:31:42

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: agm005526656).

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 agm005526656
data_agm005526656
_cell_length_a     7.51180
_cell_length_b     7.51180
_cell_length_c     7.51180
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       326.29524
_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 0.65931 0.00000 0.00000 1.00000
  Re2 Re 0.34069 0.34069 0.34069 1.00000
  Re3 Re 0.00000 0.00000 0.65931 1.00000
  Re4 Re 0.00000 0.65931 0.00000 1.00000
  Tc1 Tc 0.33720 0.00000 0.00000 1.00000
  Tc2 Tc 0.66280 0.66280 0.66280 1.00000
  Tc3 Tc 0.00000 0.00000 0.33720 1.00000
  Tc4 Tc 0.00000 0.33720 0.00000 1.00000
  Tc5 Tc 0.33915 0.33915 1.00000 1.00000
  Tc6 Tc 0.66085 0.66085 0.00000 1.00000
  Tc7 Tc 0.33915 1.00000 0.33915 1.00000
  Tc8 Tc 0.66085 0.00000 0.66085 1.00000
  Tc9 Tc 0.00000 0.66085 0.66085 1.00000
  Tc10 Tc 1.00000 0.33915 0.33915 1.00000
  Tc11 Tc 0.74997 0.24997 0.50000 1.00000
  Tc12 Tc 0.25003 0.75003 0.50000 1.00000
  Tc13 Tc 0.24997 0.50000 0.74997 1.00000
  Tc14 Tc 0.75003 0.50000 0.25003 1.00000
  Tc15 Tc 0.50000 0.25003 0.75003 1.00000
  Tc16 Tc 0.50000 0.74997 0.24997 1.00000
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