Dy3TmSe6

Alexandria ALEX

Alex-ID: agm006017622 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Dy3TmSe6

Alex-ID

agm006017622

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

288.64

Å³

晶胞参数 a

7.1770

晶胞参数 b

7.1770

晶胞参数 c

7.6836

α 角

62.16

β 角

62.16

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Dy3TmSe6

3.00 · 30.0%

1.00 · 10.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.0359

eV/atom

形成能

-1.8451

eV/atom

校正后总能量

-57.6778

原始总能量

-57.6778

电子结构

间接带隙

2.0431

直接带隙

2.2201

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_57_spg146

分解产物

Dy2Se3 Tm2Se3

计算时间

2023-09-21 16:11:39

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: agm006017622).

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 agm006017622
data_agm006017622
_cell_length_a     7.17697
_cell_length_b     7.17697
_cell_length_c     7.68356
_cell_angle_alpha  62.15804
_cell_angle_beta   62.15804
_cell_angle_gamma  60.00000
_cell_volume       288.63598
_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
  Dy1 Dy 0.34785 0.34785 0.95645 1.00000
  Dy2 Dy 0.65138 0.65138 0.04586 1.00000
  Dy3 Dy 0.15216 0.15216 0.54352 1.00000
  Tm1 Tm 0.84676 0.84676 0.45971 1.00000
  Se1 Se 0.94579 0.55956 0.24996 1.00000
  Se2 Se 0.24468 0.94579 0.24996 1.00000
  Se3 Se 0.55956 0.24468 0.24996 1.00000
  Se4 Se 0.05493 0.44774 0.74819 1.00000
  Se5 Se 0.74914 0.05493 0.74819 1.00000
  Se6 Se 0.44774 0.74914 0.74819 1.00000

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