TcOF2

Alexandria ALEX

Alex-ID: agm080429753 · 空间群: Im-3 (#204)

Alexandria Database API

基础信息

化学式

TcOF2

Alex-ID

agm080429753

元素数

位点数

空间群

Im-3 (#204)

晶系

cubic

体积

450.73

Å³

晶胞参数 a

8.3659

晶胞参数 b

8.3659

晶胞参数 c

8.3659

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

TcOF2

6.00 · 25.0%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0175

eV/atom

形成能

-2.1565

eV/atom

校正后总能量

-160.7473

原始总能量

-156.5335

电子结构

间接带隙

0.0104

直接带隙

0.0302

费米能级态密度

11.3051

总磁矩

6.0179

μB

其他信息

原型 ID

ABC2_12579_spg148

分解产物

TcO2 TcF4

计算时间

2025-03-09 04:18:39

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: agm080429753).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm080429753
data_agm080429753
_cell_length_a     8.36589
_cell_length_b     8.36589
_cell_length_c     8.36589
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       450.72793
_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 0.87313 0.37313 0.50000 1.00000
  Tc2 Tc 0.12687 0.62687 0.50000 1.00000
  Tc3 Tc 0.50000 0.87313 0.37313 1.00000
  Tc4 Tc 0.50000 0.12687 0.62687 1.00000
  Tc5 Tc 0.37313 0.50000 0.87313 1.00000
  Tc6 Tc 0.62687 0.50000 0.12687 1.00000
  O1 O 0.65029 0.65029 0.00000 1.00000
  O2 O 0.34971 0.34971 0.00000 1.00000
  O3 O 0.00000 0.65029 0.65029 1.00000
  O4 O 0.00000 0.34971 0.34971 1.00000
  O5 O 0.65029 0.00000 0.65029 1.00000
  O6 O 0.34971 0.00000 0.34971 1.00000
  F1 F 0.64175 0.70878 0.35053 1.00000
  F2 F 0.64175 0.29122 0.93297 1.00000
  F3 F 0.35825 0.70878 0.06703 1.00000
  F4 F 0.35825 0.29122 0.64947 1.00000
  F5 F 0.35053 0.64175 0.70878 1.00000
  F6 F 0.93297 0.64175 0.29122 1.00000
  F7 F 0.06703 0.35825 0.70878 1.00000
  F8 F 0.64947 0.35825 0.29122 1.00000
  F9 F 0.70878 0.35053 0.64175 1.00000
  F10 F 0.29122 0.93297 0.64175 1.00000
  F11 F 0.70878 0.06703 0.35825 1.00000
  F12 F 0.29122 0.64947 0.35825 1.00000

获取直接链接