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Tb2Ce3Tl4

Alexandria ALEX

Alex-ID: agm005668044 · 空间群: C2/m (#12)

基础信息

化学式
Tb2Ce3Tl4
Alex-ID
agm005668044
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
258.20
ų
晶胞参数 a
5.4007
Å
晶胞参数 b
5.3942
Å
晶胞参数 c
10.2507
Å
α 角
91.64
°
β 角
91.55
°
γ 角
59.89
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Ce3Tl4
Tb
2.00 · 22.2%
Ce
3.00 · 33.3%
Tl
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0501
eV/atom
形成能
-0.2276
eV/atom
校正后总能量
-38.5801
eV
原始总能量
-38.5801
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
21.1337
总磁矩
3.2367
μB

其他信息

原型 ID

A2B3C4_273_spg12

分解产物

Ce2Tl CeTl TbTl

计算时间

2023-06-26 23:01:28.117445

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: agm005668044).

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 agm005668044
data_agm005668044
_cell_length_a     5.40070
_cell_length_b     5.39417
_cell_length_c     10.25069
_cell_angle_alpha  91.63915
_cell_angle_beta   91.54975
_cell_angle_gamma  59.88993
_cell_volume       258.19678
_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
  Tb1 Tb 0.32114 0.32179 0.77704 1.00000
  Tb2 Tb 0.67886 0.67821 0.22296 1.00000
  Ce1 Ce 0.36696 0.36631 0.43918 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.63304 0.63369 0.56082 1.00000
  Tl1 Tl 0.66090 0.66138 0.89210 1.00000
  Tl2 Tl 0.02646 0.02583 0.34056 1.00000
  Tl3 Tl 0.97354 0.97417 0.65944 1.00000
  Tl4 Tl 0.33910 0.33862 0.10790 1.00000
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