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TaSe2ClO8

Alexandria ALEX

Alex-ID: agm004884635 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
TaSe2ClO8
Alex-ID
agm004884635
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
223.33
ų
晶胞参数 a
5.2005
Å
晶胞参数 b
5.2005
Å
晶胞参数 c
9.1974
Å
α 角
94.50
°
β 角
94.50
°
γ 角
64.38
°

组成

元素组成（原子分数）
组成信息
化学式
TaSe2ClO8
Ta
1.00 · 8.3%
Se
2.00 · 16.7%
Cl
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2407
eV/atom
形成能
-1.4486
eV/atom
校正后总能量
-77.1360
eV
原始总能量
-71.5177
eV

电子结构

间接带隙
0.2992
eV
直接带隙
0.4764
eV
费米能级态密度
-0.2500
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_896_spg12

分解产物

Cl2O Ta2Se2O9 SeO2 ClO2

计算时间

2023-01-01 22:23:30.474261

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: agm004884635).

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 agm004884635
data_agm004884635
_cell_length_a     5.20053
_cell_length_b     5.20053
_cell_length_c     9.19736
_cell_angle_alpha  94.49606
_cell_angle_beta   94.49606
_cell_angle_gamma  64.38420
_cell_volume       223.33452
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.67422 0.67422 0.20175 1.00000
  Se2 Se 0.32578 0.32578 0.79825 1.00000
  Cl1 Cl 0.00000 0.00000 0.50000 1.00000
  O1 O 0.69411 0.19865 0.84975 1.00000
  O2 O 0.78680 0.78680 0.05410 1.00000
  O3 O 0.79006 0.79006 0.35822 1.00000
  O4 O 0.20994 0.20994 0.64178 1.00000
  O5 O 0.21320 0.21320 0.94590 1.00000
  O6 O 0.19865 0.69411 0.84975 1.00000
  O7 O 0.80135 0.30589 0.15025 1.00000
  O8 O 0.30589 0.80135 0.15025 1.00000
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