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Tc3Pb

Alexandria ALEX

Alex-ID: agm005489086 · 空间群: P6_3/mmc (#194)

基础信息

化学式
Tc3Pb
Alex-ID
agm005489086
元素数
2
位点数
8
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
134.92
ų
晶胞参数 a
5.8898
Å
晶胞参数 b
5.8898
Å
晶胞参数 c
4.4912
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tc3Pb
Tc
6.00 · 75.0%
Pb
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.6037
eV/atom
形成能
0.6037
eV/atom
校正后总能量
-64.7833
eV
原始总能量
-64.7833
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0062
eV
费米能级态密度
14.0267
总磁矩
0.8782
μB

其他信息

原型 ID

AB3_1319_spg194

分解产物

Pb Tc

计算时间

2023-03-20 10:33:26.743560

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: agm005489086).

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 agm005489086
data_agm005489086
_cell_length_a     5.88978
_cell_length_b     5.88978
_cell_length_c     4.49115
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       134.92329
_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 0.84668 0.69335 0.25000 1.00000
  Tc2 Tc 0.30665 0.15332 0.25000 1.00000
  Tc3 Tc 0.84668 0.15332 0.25000 1.00000
  Tc4 Tc 0.15332 0.30665 0.75000 1.00000
  Tc5 Tc 0.69335 0.84668 0.75000 1.00000
  Tc6 Tc 0.15332 0.84668 0.75000 1.00000
  Pb1 Pb 0.33333 0.66667 0.25000 1.00000
  Pb2 Pb 0.66667 0.33333 0.75000 1.00000
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