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Tm7HgPb4

Alexandria ALEX

Alex-ID: agm003669293 · 空间群: C2/m (#12)

基础信息

化学式
Tm7HgPb4
Alex-ID
agm003669293
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
367.55
ų
晶胞参数 a
5.5621
Å
晶胞参数 b
9.1993
Å
晶胞参数 c
8.0512
Å
α 角
80.27
°
β 角
69.79
°
γ 角
72.40
°

组成

元素组成(原子分数)
组成信息
化学式
Tm7HgPb4
Tm
7.00 · 58.3%
Hg
1.00 · 8.3%
Pb
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.3258
eV/atom
形成能
-0.1611
eV/atom
校正后总能量
-48.4286
eV
原始总能量
-48.4286
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
12.7132
总磁矩
0.0001
μB

其他信息

原型 ID

AB4C7_87_spg12

分解产物

Tm5Pb4 TmHg Tm5Pb3

计算时间

2022-04-20 16:04:37.202195

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: agm003669293).

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 agm003669293
data_agm003669293
_cell_length_a     5.56206
_cell_length_b     9.19925
_cell_length_c     8.05117
_cell_angle_alpha  80.27414
_cell_angle_beta   69.79262
_cell_angle_gamma  72.40359
_cell_volume       367.54738
_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 0.79458 0.86405 0.54679 1.00000
  Tm2 Tm 0.20542 0.13595 0.45321 1.00000
  Tm3 Tm 0.08001 0.68470 0.15528 1.00000
  Tm4 Tm 0.91999 0.31530 0.84472 1.00000
  Tm5 Tm 0.35173 0.57069 0.72585 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.64827 0.42931 0.27415 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.57936 0.21771 0.62357 1.00000
  Pb2 Pb 0.42064 0.78229 0.37643 1.00000
  Pb3 Pb 0.72123 0.66133 0.89621 1.00000
  Pb4 Pb 0.27877 0.33867 0.10379 1.00000
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