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TbY3Cd2

Alexandria ALEX

Alex-ID: agm005606347 · 空间群: Pmc2_1 (#26)

基础信息

化学式
TbY3Cd2
Alex-ID
agm005606347
元素数
3
位点数
12
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
342.76
ų
晶胞参数 a
5.2360
Å
晶胞参数 b
6.9191
Å
晶胞参数 c
9.4610
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TbY3Cd2
Tb
2.00 · 16.7%
Y
6.00 · 50.0%
Cd
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0089
eV/atom
形成能
-0.2301
eV/atom
校正后总能量
-54.4980
eV
原始总能量
-54.4980
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0371
eV
费米能级态密度
8.7926
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_208_spg26

分解产物

TbYCd Y2Cd

计算时间

2023-08-25 08:44:36.687991

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: agm005606347).

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 agm005606347
data_agm005606347
_cell_length_a     5.23601
_cell_length_b     6.91913
_cell_length_c     9.46101
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.75919
_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 0.50000 0.51910 0.54712 1.00000
  Tb2 Tb 0.50000 0.01910 0.45288 1.00000
  Y1 Y 0.00000 0.48078 0.95377 1.00000
  Y2 Y 0.00000 0.98078 0.04623 1.00000
  Y3 Y 0.50000 0.67812 0.17774 1.00000
  Y4 Y 0.50000 0.17812 0.82226 1.00000
  Y5 Y 0.00000 0.32192 0.32268 1.00000
  Y6 Y 0.00000 0.82192 0.67732 1.00000
  Cd1 Cd 0.50000 0.72548 0.85187 1.00000
  Cd2 Cd 0.50000 0.22548 0.14813 1.00000
  Cd3 Cd 0.00000 0.27460 0.64930 1.00000
  Cd4 Cd 0.00000 0.77460 0.35070 1.00000
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