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Li4Pm3SmTe8

Alexandria ALEX

Alex-ID: agm044276261 · 空间群: R-3m (#166)

基础信息

化学式
Li4Pm3SmTe8
Alex-ID
agm044276261
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
482.17
ų
晶胞参数 a
8.7425
Å
晶胞参数 b
8.7425
Å
晶胞参数 c
8.7425
Å
α 角
60.91
°
β 角
60.91
°
γ 角
60.91
°

组成

元素组成(原子分数)
组成信息
化学式
Li4Pm3SmTe8
Li
4.00 · 25.0%
Pm
3.00 · 18.8%
Sm
1.00 · 6.3%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0004
eV/atom
形成能
-1.2991
eV/atom
校正后总能量
-72.5495
eV
原始总能量
-72.5495
eV

电子结构

间接带隙
0.7629
eV
直接带隙
0.7629
eV
费米能级态密度
-0.0355
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_63_spg12

分解产物

LiPmTe2 LiSmTe2

计算时间

2025-03-12 00:50:23

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: agm044276261).

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 agm044276261
data_agm044276261
_cell_length_a     8.74254
_cell_length_b     8.74254
_cell_length_c     8.74254
_cell_angle_alpha  60.90803
_cell_angle_beta   60.90803
_cell_angle_gamma  60.90803
_cell_volume       482.16545
_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
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Li4 Li 0.00000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.74709 0.24553 0.74709 1.00000
  Te2 Te 0.24553 0.74709 0.74709 1.00000
  Te3 Te 0.75361 0.75361 0.75361 1.00000
  Te4 Te 0.74709 0.74709 0.24553 1.00000
  Te5 Te 0.25291 0.25291 0.75447 1.00000
  Te6 Te 0.24639 0.24639 0.24639 1.00000
  Te7 Te 0.75447 0.25291 0.25291 1.00000
  Te8 Te 0.25291 0.75447 0.25291 1.00000
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