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Tb5CeCd6

Alexandria ALEX

Alex-ID: agm006088065 · 空间群: Immm (#71)

基础信息

化学式
Tb5CeCd6
Alex-ID
agm006088065
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
321.07
ų
晶胞参数 a
5.3033
Å
晶胞参数 b
7.6071
Å
晶胞参数 c
9.2087
Å
α 角
114.39
°
β 角
106.69
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb5CeCd6
Tb
5.00 · 41.7%
Ce
1.00 · 8.3%
Cd
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0180
eV/atom
形成能
-0.2749
eV/atom
校正后总能量
-37.9356
eV
原始总能量
-37.9356
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
19.7911
总磁矩
2.8419
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

Tb(Ce2Cd5)2 Ce TbCd

计算时间

2023-09-16 13:32:02.318308

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: agm006088065).

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 agm006088065
data_agm006088065
_cell_length_a     5.30333
_cell_length_b     7.60710
_cell_length_c     9.20866
_cell_angle_alpha  114.39474
_cell_angle_beta   106.69297
_cell_angle_gamma  90.00213
_cell_volume       321.06636
_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 0.66160 0.16147 0.32293 1.00000
  Tb2 Tb 0.33122 0.33133 0.66265 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.66878 0.66867 0.33735 1.00000
  Tb5 Tb 0.33840 0.83853 0.67707 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.82981 0.57263 0.65993 1.00000
  Cd2 Cd 0.82966 0.08725 0.65992 1.00000
  Cd3 Cd 0.50010 0.73569 0.00003 1.00000
  Cd4 Cd 0.49990 0.26431 0.99997 1.00000
  Cd5 Cd 0.17034 0.91275 0.34008 1.00000
  Cd6 Cd 0.17019 0.42737 0.34007 1.00000
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