导航

HEAS Data Platform · 材料科学计算数据库

TbNd2Dy5Ho

Alexandria ALEX

Alex-ID: agm005166136 · 空间群: I4/mcm (#140)

基础信息

化学式
TbNd2Dy5Ho
Alex-ID
agm005166136
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
585.42
ų
晶胞参数 a
8.6186
Å
晶胞参数 b
8.6186
Å
晶胞参数 c
9.9627
Å
α 角
115.63
°
β 角
115.63
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TbNd2Dy5Ho
Tb
2.00 · 11.1%
Nd
4.00 · 22.2%
Dy
10.00 · 55.6%
Ho
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2801
eV/atom
形成能
0.2748
eV/atom
校正后总能量
-78.6013
eV
原始总能量
-78.6013
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
23.3121
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

Nd3Dy5 NdDy4Ho TbDy5 Tb2Nd3Ho

计算时间

2023-01-16 12:44:36.791912

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: agm005166136).

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 agm005166136
data_agm005166136
_cell_length_a     8.61861
_cell_length_b     8.61861
_cell_length_c     9.96266
_cell_angle_alpha  115.62923
_cell_angle_beta   115.62923
_cell_angle_gamma  90.00000
_cell_volume       585.42425
_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 0.25000 0.25000 0.50000 1.00000
  Tb2 Tb 0.75000 0.75000 0.50000 1.00000
  Nd1 Nd 0.11821 0.38179 0.00000 1.00000
  Nd2 Nd 0.61821 0.11821 0.00000 1.00000
  Nd3 Nd 0.38179 0.88179 1.00000 1.00000
  Nd4 Nd 0.88179 0.61821 0.00000 1.00000
  Dy1 Dy 0.92794 0.42794 0.28085 1.00000
  Dy2 Dy 0.64709 0.14709 0.71915 1.00000
  Dy3 Dy 0.07206 0.57206 0.71915 1.00000
  Dy4 Dy 0.14709 0.07206 0.71915 1.00000
  Dy5 Dy 0.57206 0.64709 0.71915 1.00000
  Dy6 Dy 0.85291 0.92794 0.28085 1.00000
  Dy7 Dy 0.42794 0.35291 0.28085 1.00000
  Dy8 Dy 0.35291 0.85291 0.28085 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.25000 0.75000 0.50000 1.00000
  Ho2 Ho 0.75000 0.25000 0.50000 1.00000
获取直接链接