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Ce3(TlTe2)4

Alexandria ALEX

Alex-ID: agm005706248 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ce3(TlTe2)4
Alex-ID
agm005706248
元素数
3
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
624.12
ų
晶胞参数 a
9.1874
Å
晶胞参数 b
9.1874
Å
晶胞参数 c
10.0516
Å
α 角
62.81
°
β 角
62.81
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce3(TlTe2)4
Ce
3.00 · 20.0%
Tl
4.00 · 26.7%
Te
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0657
eV/atom
形成能
-0.8098
eV/atom
校正后总能量
-64.5470
eV
原始总能量
-64.5470
eV

电子结构

间接带隙
0.0311
eV
直接带隙
0.0538
eV
费米能级态密度
12.3201
总磁矩
0.5532
μB

其他信息

原型 ID

A3B4C8_7_spg166

分解产物

CeTe2 CeTl2Te3

计算时间

2023-06-29 19:17:54.256837

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: agm005706248).

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 agm005706248
data_agm005706248
_cell_length_a     9.18736
_cell_length_b     9.18736
_cell_length_c     10.05157
_cell_angle_alpha  62.80550
_cell_angle_beta   62.80550
_cell_angle_gamma  60.00002
_cell_volume       624.12241
_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 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.36258 0.36258 0.91226 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 0.63742 0.63742 0.08774 1.00000
  Te1 Te 0.23097 0.23097 0.30708 1.00000
  Te2 Te 0.20888 0.74955 0.29201 1.00000
  Te3 Te 0.74955 0.74955 0.29201 1.00000
  Te4 Te 0.74955 0.20888 0.29201 1.00000
  Te5 Te 0.76903 0.76903 0.69292 1.00000
  Te6 Te 0.79112 0.25045 0.70799 1.00000
  Te7 Te 0.25045 0.25045 0.70799 1.00000
  Te8 Te 0.25045 0.79112 0.70799 1.00000
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