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Tb5CeDy8

Alexandria ALEX

Alex-ID: agm006113933 · 空间群: I-4 (#82)

Alexandria Database API

基础信息

化学式
Tb5CeDy8
Alex-ID
agm006113933
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
455.72
ų
晶胞参数 a
8.4086
Å
晶胞参数 b
8.4086
Å
晶胞参数 c
8.4086
Å
α 角
111.68
°
β 角
105.13
°
γ 角
111.68
°

组成

元素组成（原子分数）
组成信息
化学式
Tb5CeDy8
Tb
5.00 · 35.7%
Ce
1.00 · 7.1%
Dy
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.2720
eV/atom
形成能
0.2675
eV/atom
校正后总能量
-62.1802
eV
原始总能量
-62.1802
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
26.0538
总磁矩
1.4409
μB

其他信息

原型 ID

AB5C8_5_spg82

分解产物

Tb5Dy Ce TbDy5

计算时间

2023-08-11 02:32:56.221684

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: agm006113933).

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 agm006113933
data_agm006113933
_cell_length_a     8.40861
_cell_length_b     8.40862
_cell_length_c     8.40860
_cell_angle_alpha  111.68438
_cell_angle_beta   105.13006
_cell_angle_gamma  111.68445
_cell_volume       455.71759
_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 0.03711 0.32187 0.13644 1.00000
  Tb2 Tb 0.86356 0.90067 0.18543 1.00000
  Tb3 Tb 0.81457 0.67813 0.71524 1.00000
  Tb4 Tb 0.50000 0.00000 0.50000 1.00000
  Tb5 Tb 0.28476 0.09933 0.96289 1.00000
  Ce1 Ce 0.25000 0.50000 0.75000 1.00000
  Dy1 Dy 0.16887 0.73727 0.07353 1.00000
  Dy2 Dy 0.92647 0.09534 0.66375 1.00000
  Dy3 Dy 0.72004 0.25007 0.32613 1.00000
  Dy4 Dy 0.67387 0.39391 0.92394 1.00000
  Dy5 Dy 0.53003 0.60609 0.27996 1.00000
  Dy6 Dy 0.56841 0.90466 0.83113 1.00000
  Dy7 Dy 0.33625 0.26273 0.43159 1.00000
  Dy8 Dy 0.07606 0.74993 0.46997 1.00000
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