Tb2DyHoBi4

Alexandria ALEX

Alex-ID: agm030368775 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式

Tb2DyHoBi4

Alex-ID

agm030368775

元素数

位点数

空间群

I-4m2 (#119)

晶系

tetragonal

体积

253.86

Å³

晶胞参数 a

7.7564

晶胞参数 b

7.7564

晶胞参数 c

7.7564

α 角

131.83

β 角

131.83

γ 角

70.50

组成

元素组成（原子分数）

组成信息

化学式

Tb2DyHoBi4

2.00 · 25.0%

1.00 · 12.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0063

eV/atom

形成能

-0.8622

eV/atom

校正后总能量

-40.8685

原始总能量

-40.8685

电子结构

间接带隙

0.0000

直接带隙

0.0020

费米能级态密度

1.5321

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_906_spg1

分解产物

DyHo3Bi4 Tb3DyBi4

计算时间

2025-02-13 10:05:31

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: agm030368775).

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 agm030368775
data_agm030368775
_cell_length_a     7.75645
_cell_length_b     7.75645
_cell_length_c     7.75645
_cell_angle_alpha  131.83053
_cell_angle_beta   131.83053
_cell_angle_gamma  70.49683
_cell_volume       253.86029
_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 0.50000 0.00000 1.00000
  Tb2 Tb 0.25000 0.75000 0.50000 1.00000
  Dy1 Dy 0.75000 0.25000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.24908 0.24908 0.00000 1.00000
  Bi2 Bi 0.75092 0.75092 0.00000 1.00000
  Bi3 Bi 0.99953 0.49953 0.50000 1.00000
  Bi4 Bi 0.50047 0.00047 0.50000 1.00000

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