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ReTc3Ru

Alexandria ALEX

Alex-ID: agm005753578 · 空间群: P2_1/m (#11)

基础信息

化学式
ReTc3Ru
Alex-ID
agm005753578
元素数
3
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
147.93
ų
晶胞参数 a
2.7530
Å
晶胞参数 b
8.7432
Å
晶胞参数 c
8.8309
Å
α 角
44.10
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ReTc3Ru
Re
2.00 · 20.0%
Tc
6.00 · 60.0%
Ru
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1549
eV/atom
形成能
0.1132
eV/atom
校正后总能量
-104.5115
eV
原始总能量
-104.5115
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0137
eV
费米能级态密度
9.6218
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_7757_spg11

分解产物

Tc3Ru Re2Tc5Ru ReTcRu

计算时间

2023-07-06 01:35:42.363500

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: agm005753578).

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 agm005753578
data_agm005753578
_cell_length_a     2.75300
_cell_length_b     8.74316
_cell_length_c     8.83093
_cell_angle_alpha  44.10365
_cell_angle_beta   89.99998
_cell_angle_gamma  89.99992
_cell_volume       147.93301
_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 0.25000 0.69200 0.37337 1.00000
  Re2 Re 0.75000 0.30800 0.62663 1.00000
  Tc1 Tc 0.25000 0.13899 0.49823 1.00000
  Tc2 Tc 0.25000 0.44972 0.78785 1.00000
  Tc3 Tc 0.25000 0.93944 0.92639 1.00000
  Tc4 Tc 0.75000 0.86101 0.50177 1.00000
  Tc5 Tc 0.75000 0.06056 0.07361 1.00000
  Tc6 Tc 0.75000 0.55028 0.21215 1.00000
  Ru1 Ru 0.75000 0.31284 0.13292 1.00000
  Ru2 Ru 0.25000 0.68716 0.86708 1.00000
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