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Ce8TePb6

Alexandria ALEX

Alex-ID: agm072494822 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Ce8TePb6
Alex-ID
agm072494822
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
513.24
ų
晶胞参数 a
8.4833
Å
晶胞参数 b
8.4833
Å
晶胞参数 c
8.4833
Å
α 角
69.00
°
β 角
69.00
°
γ 角
69.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce8TePb6
Ce
8.00 · 53.3%
Te
1.00 · 6.7%
Pb
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.1495
eV/atom
形成能
-0.3971
eV/atom
校正后总能量
-78.8195
eV
原始总能量
-78.8195
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
52.2442
总磁矩
6.1395
μB

其他信息

原型 ID

AB6C8_0_spg148

分解产物

Ce4Te3Pb Ce5Pb4 CePb2

计算时间

2024-10-08 10:27:50.259595

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: agm072494822).

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 agm072494822
data_agm072494822
_cell_length_a     8.48333
_cell_length_b     8.48333
_cell_length_c     8.48333
_cell_angle_alpha  68.99719
_cell_angle_beta   68.99719
_cell_angle_gamma  68.99719
_cell_volume       513.23631
_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
  Ce1 Ce 0.33364 0.33364 0.33364 1.00000
  Ce2 Ce 0.66636 0.66636 0.66636 1.00000
  Ce3 Ce 0.81564 0.09567 0.35805 1.00000
  Ce4 Ce 0.35805 0.81564 0.09567 1.00000
  Ce5 Ce 0.09567 0.35805 0.81564 1.00000
  Ce6 Ce 0.18436 0.90433 0.64195 1.00000
  Ce7 Ce 0.64195 0.18436 0.90433 1.00000
  Ce8 Ce 0.90433 0.64195 0.18436 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.07499 0.69730 0.46154 1.00000
  Pb2 Pb 0.46154 0.07499 0.69730 1.00000
  Pb3 Pb 0.69730 0.46154 0.07499 1.00000
  Pb4 Pb 0.92501 0.30270 0.53846 1.00000
  Pb5 Pb 0.53846 0.92501 0.30270 1.00000
  Pb6 Pb 0.30270 0.53846 0.92501 1.00000
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