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Tc2H5O2

Alexandria ALEX

Alex-ID: agm007187697 · 空间群: C2/m (#12)

基础信息

化学式
Tc2H5O2
Alex-ID
agm007187697
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
83.30
ų
晶胞参数 a
4.5793
Å
晶胞参数 b
4.5793
Å
晶胞参数 c
6.9892
Å
α 角
74.37
°
β 角
74.37
°
γ 角
36.35
°

组成

元素组成(原子分数)
组成信息
化学式
Tc2H5O2
Tc
2.00 · 22.2%
H
5.00 · 55.6%
O
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.3944
eV/atom
形成能
-0.5685
eV/atom
校正后总能量
-51.9636
eV
原始总能量
-50.5591
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
1.4512
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_225_spg12

分解产物

Tc2H H2O

计算时间

2024-01-27 20:23:39.597953

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: agm007187697).

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 agm007187697
data_agm007187697
_cell_length_a     4.57932
_cell_length_b     4.57932
_cell_length_c     6.98916
_cell_angle_alpha  74.36623
_cell_angle_beta   74.36623
_cell_angle_gamma  36.34726
_cell_volume       83.29784
_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
  Tc1 Tc 0.34474 0.34474 0.08031 1.00000
  Tc2 Tc 0.65526 0.65526 0.91969 1.00000
  H1 H 0.83683 0.83683 0.39898 1.00000
  H2 H 0.16317 0.16317 0.60102 1.00000
  H3 H 0.44605 0.44605 0.83144 1.00000
  H4 H 0.55395 0.55395 0.16856 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  O1 O 0.76774 0.76774 0.30957 1.00000
  O2 O 0.23226 0.23226 0.69043 1.00000
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