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Li3Cr5Te8

Alexandria ALEX

Alex-ID: agm009463557 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Li3Cr5Te8
Alex-ID
agm009463557
元素数
3
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
375.48
ų
晶胞参数 a
8.1381
Å
晶胞参数 b
8.1381
Å
晶胞参数 c
8.1381
Å
α 角
59.35
°
β 角
59.35
°
γ 角
59.35
°

组成

元素组成（原子分数）
组成信息
化学式
Li3Cr5Te8
Li
3.00 · 18.8%
Cr
5.00 · 31.3%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0688
eV/atom
形成能
-0.3708
eV/atom
校正后总能量
-84.9239
eV
原始总能量
-84.9239
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0095
eV
费米能级态密度
4.1243
总磁矩
16.9975
μB

其他信息

原型 ID

A3B5C8_3_spg166

分解产物

Cr2Te3 LiCrTe2 Cr

计算时间

2024-05-14 12:55:06.746305

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: agm009463557).

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 agm009463557
data_agm009463557
_cell_length_a     8.13815
_cell_length_b     8.13815
_cell_length_c     8.13815
_cell_angle_alpha  59.35024
_cell_angle_beta   59.35024
_cell_angle_gamma  59.35024
_cell_volume       375.48302
_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 0.00000 0.50000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.00000 1.00000
  Cr4 Cr 0.50000 0.00000 0.50000 1.00000
  Cr5 Cr 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.24968 0.24968 0.73301 1.00000
  Te2 Te 0.73301 0.24968 0.24968 1.00000
  Te3 Te 0.24968 0.73301 0.24968 1.00000
  Te4 Te 0.74187 0.74187 0.74187 1.00000
  Te5 Te 0.75032 0.75032 0.26699 1.00000
  Te6 Te 0.26699 0.75032 0.75032 1.00000
  Te7 Te 0.75032 0.26699 0.75032 1.00000
  Te8 Te 0.25813 0.25813 0.25813 1.00000
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