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Tb3SmCd4

Alexandria ALEX

Alex-ID: agm063045015 · 空间群: I4/mmm (#139)

基础信息

化学式
Tb3SmCd4
Alex-ID
agm063045015
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
214.70
ų
晶胞参数 a
8.4545
Å
晶胞参数 b
8.4545
Å
晶胞参数 c
8.4545
Å
α 角
143.28
°
β 角
143.28
°
γ 角
52.90
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3SmCd4
Tb
3.00 · 37.5%
Sm
1.00 · 12.5%
Cd
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0023
eV/atom
形成能
-0.3111
eV/atom
校正后总能量
-24.8038
eV
原始总能量
-24.8038
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
10.6274
总磁矩
1.1057
μB

其他信息

原型 ID

AB3C4_344_spg139

分解产物

TbSmCd2 TbCd

计算时间

2024-11-09 14:44:49.449065

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: agm063045015).

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 agm063045015
data_agm063045015
_cell_length_a     8.45448
_cell_length_b     8.45448
_cell_length_c     8.45448
_cell_angle_alpha  143.28236
_cell_angle_beta   143.28236
_cell_angle_gamma  52.90178
_cell_volume       214.69789
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.75156 0.75156 0.00000 1.00000
  Tb3 Tb 0.24844 0.24844 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.37313 0.87313 0.50000 1.00000
  Cd2 Cd 0.62687 0.12687 0.50000 1.00000
  Cd3 Cd 0.12687 0.62687 0.50000 1.00000
  Cd4 Cd 0.87313 0.37313 0.50000 1.00000
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