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Ce3TlTe2

Alexandria ALEX

Alex-ID: agm005758510 · 空间群: Immm (#71)

基础信息

化学式
Ce3TlTe2
Alex-ID
agm005758510
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
194.11
ų
晶胞参数 a
4.4287
Å
晶胞参数 b
6.3706
Å
晶胞参数 c
7.8984
Å
α 角
113.78
°
β 角
106.28
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3TlTe2
Ce
3.00 · 50.0%
Tl
1.00 · 16.7%
Te
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0453
eV/atom
形成能
-0.9426
eV/atom
校正后总能量
-32.1067
eV
原始总能量
-32.1067
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0072
eV
费米能级态密度
20.6475
总磁矩
3.0761
μB

其他信息

原型 ID

AB2C3_4_spg71

分解产物

CeTl CeTe

计算时间

2023-08-25 06:13:08.822072

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: agm005758510).

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 agm005758510
data_agm005758510
_cell_length_a     4.42867
_cell_length_b     6.37058
_cell_length_c     7.89845
_cell_angle_alpha  113.78060
_cell_angle_beta   106.28098
_cell_angle_gamma  90.00035
_cell_volume       194.11477
_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 0.33068 0.33068 0.66136 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.66932 0.66932 0.33864 1.00000
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.66627 0.16627 0.33253 1.00000
  Te2 Te 0.33373 0.83373 0.66747 1.00000
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