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Th5(CdTc)2

Alexandria ALEX

Alex-ID: agm005563007 · 空间群: Fmmm (#69)

基础信息

化学式
Th5(CdTc)2
Alex-ID
agm005563007
元素数
3
位点数
9
空间群
Fmmm (#69)
晶系
orthorhombic
体积
248.82
ų
晶胞参数 a
5.7724
Å
晶胞参数 b
5.7724
Å
晶胞参数 c
8.5400
Å
α 角
110.33
°
β 角
110.33
°
γ 角
88.39
°

组成

元素组成(原子分数)
组成信息
化学式
Th5(CdTc)2
Th
5.00 · 55.6%
Cd
2.00 · 22.2%
Tc
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1490
eV/atom
形成能
-0.0326
eV/atom
校正后总能量
-59.9841
eV
原始总能量
-59.9841
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
5.8283
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_722_spg69

分解产物

ThCd2 Th7Tc3 ThTc2

计算时间

2023-06-03 10:52:59.025873

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: agm005563007).

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 agm005563007
data_agm005563007
_cell_length_a     5.77245
_cell_length_b     5.77245
_cell_length_c     8.54002
_cell_angle_alpha  110.33107
_cell_angle_beta   110.33108
_cell_angle_gamma  88.39263
_cell_volume       248.81799
_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 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.37248 0.87248 0.74496 1.00000
  Th3 Th 0.87248 0.37248 0.74496 1.00000
  Th4 Th 0.62752 0.12752 0.25504 1.00000
  Th5 Th 0.12752 0.62752 0.25504 1.00000
  Cd1 Cd 0.75085 0.75085 0.50169 1.00000
  Cd2 Cd 0.24915 0.24915 0.49831 1.00000
  Tc1 Tc 0.66968 0.33032 1.00000 1.00000
  Tc2 Tc 0.33032 0.66968 0.00000 1.00000
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