导航

HEAS Data Platform · 材料科学计算数据库

Th3TcSe2

Alexandria ALEX

Alex-ID: agm005646399 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Th3TcSe2
Alex-ID
agm005646399
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
327.89
ų
晶胞参数 a
7.2574
Å
晶胞参数 b
7.5894
Å
晶胞参数 c
7.2464
Å
α 角
80.92
°
β 角
59.95
°
γ 角
71.64
°

组成

元素组成（原子分数）
组成信息
化学式
Th3TcSe2
Th
6.00 · 50.0%
Tc
2.00 · 16.7%
Se
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0137
eV/atom
形成能
-1.0856
eV/atom
校正后总能量
-92.2562
eV
原始总能量
-92.2562
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0277
eV
费米能级态密度
7.2907
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1210_spg12

分解产物

Th5TcSe4 ThTc2 Th7Tc3

计算时间

2023-08-24 21:06:25.233192

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: agm005646399).

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 agm005646399
data_agm005646399
_cell_length_a     7.25740
_cell_length_b     7.58939
_cell_length_c     7.24641
_cell_angle_alpha  80.92300
_cell_angle_beta   59.94978
_cell_angle_gamma  71.63645
_cell_volume       327.88578
_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
  Th1 Th 0.56905 0.22393 0.35536 1.00000
  Th2 Th 0.71806 0.77692 0.00000 1.00000
  Th3 Th 0.43095 0.77607 0.64464 1.00000
  Th4 Th 0.07559 0.77607 0.35536 1.00000
  Th5 Th 0.92441 0.22393 0.64464 1.00000
  Th6 Th 0.28194 0.22308 1.00000 1.00000
  Tc1 Tc 0.33211 0.00000 0.33579 1.00000
  Tc2 Tc 0.66789 1.00000 0.66421 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
  Se3 Se 0.84096 0.50000 0.31808 1.00000
  Se4 Se 0.15904 0.50000 0.68192 1.00000
获取直接链接