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Pm8Te4Pb3

Alexandria ALEX

Alex-ID: agm003384809 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pm8Te4Pb3
Alex-ID
agm003384809
元素数
3
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
504.43
ų
晶胞参数 a
8.9027
Å
晶胞参数 b
8.9435
Å
晶胞参数 c
8.9435
Å
α 角
89.98
°
β 角
119.95
°
γ 角
119.95
°

组成

元素组成（原子分数）
组成信息
化学式
Pm8Te4Pb3
Pm
8.00 · 53.3%
Te
4.00 · 26.7%
Pb
3.00 · 20.0%

能量与稳定性

凸包上方能量
0.0897
eV/atom
形成能
-0.9615
eV/atom
校正后总能量
-76.1198
eV
原始总能量
-76.1198
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0035
eV
费米能级态密度
5.7138
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C8_5_spg12

分解产物

Pm3Te2Pb Pm4Te3Pb Pm5Pb3

计算时间

2022-03-13 12:48:23.416108

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: agm003384809).

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 agm003384809
data_agm003384809
_cell_length_a     8.90273
_cell_length_b     8.94349
_cell_length_c     8.94349
_cell_angle_alpha  89.98328
_cell_angle_beta   119.94562
_cell_angle_gamma  119.94562
_cell_volume       504.42624
_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
  Pm1 Pm 0.50964 0.25544 0.25544 1.00000
  Pm2 Pm 0.00000 0.74784 0.25216 1.00000
  Pm3 Pm 0.00573 0.25337 0.25337 1.00000
  Pm4 Pm 0.50000 0.74882 0.25118 1.00000
  Pm5 Pm 0.50000 0.25118 0.74882 1.00000
  Pm6 Pm 0.99427 0.74663 0.74663 1.00000
  Pm7 Pm 0.00000 0.25216 0.74784 1.00000
  Pm8 Pm 0.49036 0.74456 0.74456 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
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