Tb2Pr3Dy5

Alexandria ALEX

Alex-ID: agm005602812 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Tb2Pr3Dy5

Alex-ID

agm005602812

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

673.43

Å³

晶胞参数 a

9.4258

晶胞参数 b

9.4194

晶胞参数 c

11.1977

α 角

124.57

β 角

124.59

γ 角

69.58

组成

元素组成（原子分数）

组成信息

化学式

Tb2Pr3Dy5

4.00 · 20.0%

6.00 · 30.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.1973

eV/atom

形成能

0.1908

eV/atom

校正后总能量

-89.4534

原始总能量

-89.4534

电子结构

间接带隙

0.0000

直接带隙

0.0037

费米能级态密度

34.9240

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C5_183_spg15

分解产物

PrDy5 Tb2Pr3Dy TbDy5

计算时间

2023-06-25 05:28:32.526985

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: agm005602812).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005602812
data_agm005602812
_cell_length_a     9.42577
_cell_length_b     9.41942
_cell_length_c     11.19765
_cell_angle_alpha  124.57239
_cell_angle_beta   124.58527
_cell_angle_gamma  69.57938
_cell_volume       673.43067
_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 0.76859 0.01201 0.73486 1.00000
  Tb2 Tb 0.23141 0.98799 0.26514 1.00000
  Tb3 Tb 0.46626 0.72285 0.73486 1.00000
  Tb4 Tb 0.53374 0.27715 0.26514 1.00000
  Pr1 Pr 0.23401 0.98401 0.96802 1.00000
  Pr2 Pr 0.76599 0.01599 0.03198 1.00000
  Pr3 Pr 0.73146 0.47384 0.25129 1.00000
  Pr4 Pr 0.26854 0.52616 0.74871 1.00000
  Pr5 Pr 0.01983 0.77746 0.25130 1.00000
  Pr6 Pr 0.98017 0.22254 0.74870 1.00000
  Dy1 Dy 0.27285 0.52285 0.04571 1.00000
  Dy2 Dy 0.72715 0.47715 0.95429 1.00000
  Dy3 Dy 0.02611 0.77611 0.55223 1.00000
  Dy4 Dy 0.52985 0.27985 0.55970 1.00000
  Dy5 Dy 0.97389 0.22389 0.44777 1.00000
  Dy6 Dy 0.47015 0.72015 0.44030 1.00000
  Dy7 Dy 0.85182 0.60292 0.72516 1.00000
  Dy8 Dy 0.14818 0.39708 0.27484 1.00000
  Dy9 Dy 0.37334 0.12225 0.72516 1.00000
  Dy10 Dy 0.62666 0.87775 0.27484 1.00000

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