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Re8Tc2Os

Alexandria ALEX

Alex-ID: agm005992187 · 空间群: Immm (#71)

基础信息

化学式
Re8Tc2Os
Alex-ID
agm005992187
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
169.01
ų
晶胞参数 a
4.2854
Å
晶胞参数 b
6.1107
Å
晶胞参数 c
7.4554
Å
α 角
114.19
°
β 角
106.70
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Re8Tc2Os
Re
8.00 · 72.7%
Tc
2.00 · 18.2%
Os
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.2809
eV/atom
形成能
0.2541
eV/atom
校正后总能量
-128.7516
eV
原始总能量
-128.7516
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0182
eV
费米能级态密度
8.4451
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_259_spg8

分解产物

Re3Os Re4Tc ReTc

计算时间

2023-10-01 10:07:07

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: agm005992187).

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 agm005992187
data_agm005992187
_cell_length_a     4.28541
_cell_length_b     6.11067
_cell_length_c     7.45536
_cell_angle_alpha  114.19243
_cell_angle_beta   106.70263
_cell_angle_gamma  89.99999
_cell_volume       169.01454
_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 0.64565 0.86171 0.29130 1.00000
  Re2 Re 0.35436 0.57042 0.70872 1.00000
  Re3 Re 0.15978 0.15978 0.31957 1.00000
  Re4 Re 1.00000 0.29900 1.00000 1.00000
  Re5 Re 0.84022 0.84022 0.68043 1.00000
  Re6 Re 0.64564 0.42958 0.29128 1.00000
  Re7 Re 0.35435 0.13829 0.70870 1.00000
  Re8 Re 0.00000 0.70100 0.00000 1.00000
  Tc1 Tc 0.19844 0.69842 0.39687 1.00000
  Tc2 Tc 0.80156 0.30158 0.60313 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
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