Tb4Dy4Ho3

Alexandria ALEX

Alex-ID: agm005698935 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Tb4Dy4Ho3

Alex-ID

agm005698935

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

354.72

Å³

晶胞参数 a

3.5609

晶胞参数 b

9.2858

晶胞参数 c

11.8241

α 角

113.12

β 角

98.66

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tb4Dy4Ho3

4.00 · 36.4%

3.00 · 27.3%

能量与稳定性

凸包上方能量

0.1352

eV/atom

形成能

0.1303

eV/atom

校正后总能量

-49.2470

原始总能量

-49.2470

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

17.2208

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C4_146_spg12

分解产物

Tb2DyHo6 Tb2Ho TbDy5

计算时间

2023-06-30 01:01:07.102284

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: agm005698935).

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 agm005698935
data_agm005698935
_cell_length_a     3.56091
_cell_length_b     9.28581
_cell_length_c     11.82414
_cell_angle_alpha  113.12047
_cell_angle_beta   98.65982
_cell_angle_gamma  89.99999
_cell_volume       354.72185
_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 0.64387 0.46501 0.28771 1.00000
  Tb2 Tb 0.35613 0.17730 0.71229 1.00000
  Tb3 Tb 0.35613 0.53499 0.71229 1.00000
  Tb4 Tb 0.64387 0.82270 0.28771 1.00000
  Dy1 Dy 0.74131 0.24132 0.48264 1.00000
  Dy2 Dy 0.25869 0.75868 0.51736 1.00000
  Dy3 Dy 0.50000 0.81604 1.00000 1.00000
  Dy4 Dy 0.50000 0.18396 0.00000 1.00000
  Ho1 Ho 0.89144 0.89143 0.78287 1.00000
  Ho2 Ho 0.10856 0.10857 0.21713 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000

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