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Y6Tc2Pb

Alexandria ALEX

Alex-ID: agm005698115 · 空间群: Immm (#71)

基础信息

化学式
Y6Tc2Pb
Alex-ID
agm005698115
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
489.70
ų
晶胞参数 a
8.6135
Å
晶胞参数 b
8.6135
Å
晶胞参数 c
8.6135
Å
α 角
104.98
°
β 角
111.73
°
γ 角
111.80
°

组成

元素组成(原子分数)
组成信息
化学式
Y6Tc2Pb
Y
12.00 · 66.7%
Tc
4.00 · 22.2%
Pb
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0434
eV/atom
形成能
-0.2055
eV/atom
校正后总能量
-130.1362
eV
原始总能量
-130.1362
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0127
eV
费米能级态密度
21.1843
总磁矩
0.0009
μB

其他信息

原型 ID

AB2C6_712_spg71

分解产物

Y3Tc YTc2 Y5Pb3

计算时间

2023-07-10 15:17:59.166354

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: agm005698115).

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 agm005698115
data_agm005698115
_cell_length_a     8.61352
_cell_length_b     8.61352
_cell_length_c     8.61352
_cell_angle_alpha  104.97935
_cell_angle_beta   111.72645
_cell_angle_gamma  111.79911
_cell_volume       489.70476
_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
  Y1 Y 0.47424 0.28335 0.19089 1.00000
  Y2 Y 0.52576 0.71665 0.80911 1.00000
  Y3 Y 0.90753 0.71665 0.19089 1.00000
  Y4 Y 0.09247 0.28335 0.80911 1.00000
  Y5 Y 0.21847 0.76332 0.98179 1.00000
  Y6 Y 0.78153 0.23668 0.01821 1.00000
  Y7 Y 0.78153 0.76332 0.54484 1.00000
  Y8 Y 0.21847 0.23668 0.45516 1.00000
  Y9 Y 0.29726 0.97945 0.68219 1.00000
  Y10 Y 0.70274 0.02055 0.31781 1.00000
  Y11 Y 0.70274 0.38493 0.68219 1.00000
  Y12 Y 0.29726 0.61507 0.31781 1.00000
  Tc1 Tc 0.50000 0.38609 0.88609 1.00000
  Tc2 Tc 0.50000 0.61391 0.11391 1.00000
  Tc3 Tc 0.37224 1.00000 0.37224 1.00000
  Tc4 Tc 0.62776 0.00000 0.62776 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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