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Tm6Tc2Pb

Alexandria ALEX

Alex-ID: agm003502802 · 空间群: Immm (#71)

基础信息

化学式
Tm6Tc2Pb
Alex-ID
agm003502802
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
465.11
ų
晶胞参数 a
8.4673
Å
晶胞参数 b
8.4673
Å
晶胞参数 c
8.4673
Å
α 角
104.90
°
β 角
111.72
°
γ 角
111.89
°

组成

元素组成(原子分数)
组成信息
化学式
Tm6Tc2Pb
Tm
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
0.0375
eV/atom
形成能
-0.2300
eV/atom
校正后总能量
-106.6786
eV
原始总能量
-106.6786
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0030
eV
费米能级态密度
18.5453
总磁矩
0.0008
μB

其他信息

原型 ID

AB2C6_712_spg71

分解产物

Tm3Tc Tm5Pb3 TmTc2

计算时间

2022-03-11 00:53:06.291828

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: agm003502802).

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 agm003502802
data_agm003502802
_cell_length_a     8.46727
_cell_length_b     8.46727
_cell_length_c     8.46727
_cell_angle_alpha  104.90358
_cell_angle_beta   111.71646
_cell_angle_gamma  111.88798
_cell_volume       465.10904
_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
  Tm1 Tm 0.52632 0.71610 0.81022 1.00000
  Tm2 Tm 0.47368 0.28390 0.18978 1.00000
  Tm3 Tm 0.09412 0.28390 0.81022 1.00000
  Tm4 Tm 0.90588 0.71610 0.18978 1.00000
  Tm5 Tm 0.77984 0.76135 0.54119 1.00000
  Tm6 Tm 0.22016 0.23865 0.45881 1.00000
  Tm7 Tm 0.22016 0.76135 0.98151 1.00000
  Tm8 Tm 0.77984 0.23865 0.01849 1.00000
  Tm9 Tm 0.70148 0.38051 0.67903 1.00000
  Tm10 Tm 0.29852 0.61949 0.32097 1.00000
  Tm11 Tm 0.29852 0.97755 0.67903 1.00000
  Tm12 Tm 0.70148 0.02245 0.32097 1.00000
  Tc1 Tc 0.50000 0.38258 0.88258 1.00000
  Tc2 Tc 0.50000 0.61742 0.11742 1.00000
  Tc3 Tc 0.63375 0.00000 0.63375 1.00000
  Tc4 Tc 0.36625 0.00000 0.36625 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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