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Np3Tl3Te8Pb

Alexandria ALEX

Alex-ID: agm004699151 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Np3Tl3Te8Pb
Alex-ID
agm004699151
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
562.36
ų
晶胞参数 a
8.9772
Å
晶胞参数 b
8.9770
Å
晶胞参数 c
9.5809
Å
α 角
117.94
°
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
Np3Tl3Te8Pb
Np
3.00 · 20.0%
Tl
3.00 · 20.0%
Te
8.00 · 53.3%
Pb
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0326
eV/atom
形成能
-0.5074
eV/atom
校正后总能量
-82.3743
eV
原始总能量
-82.3743
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
29.4881
总磁矩
9.9993
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

NpTe2 Np2Tl3Te6Pb

计算时间

2023-02-24 11:02:15.575277

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: agm004699151).

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 agm004699151
data_agm004699151
_cell_length_a     8.97723
_cell_length_b     8.97699
_cell_length_c     9.58089
_cell_angle_alpha  117.94006
_cell_angle_beta   90.00015
_cell_angle_gamma  119.99843
_cell_volume       562.36164
_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
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.26202 0.52405 0.28610 1.00000
  Te2 Te 0.73798 0.47595 0.71390 1.00000
  Te3 Te 0.75034 0.50067 0.28316 1.00000
  Te4 Te 0.24966 0.49933 0.71684 1.00000
  Te5 Te 0.75037 0.03279 0.28317 1.00000
  Te6 Te 0.24963 0.96721 0.71683 1.00000
  Te7 Te 0.28243 0.03279 0.28318 1.00000
  Te8 Te 0.71757 0.96721 0.71682 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
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