HoEr3(TlSe2)4

Alexandria ALEX

Alex-ID: agm004723398 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

HoEr3(TlSe2)4

Alex-ID

agm004723398

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

465.68

Å³

晶胞参数 a

8.3145

晶胞参数 b

9.1417

晶胞参数 c

8.3143

α 角

117.06

β 角

120.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

HoEr3(TlSe2)4

1.00 · 6.3%

3.00 · 18.8%

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.3785

eV/atom

校正后总能量

-77.7124

原始总能量

-77.7124

电子结构

间接带隙

1.2231

直接带隙

1.3378

费米能级态密度

-0.0005

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D8_70_spg166

分解产物

HoEr3(TlSe2)4

计算时间

2023-02-05 07:25:20.993843

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: agm004723398).

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 agm004723398
data_agm004723398
_cell_length_a     8.31450
_cell_length_b     9.14171
_cell_length_c     8.31429
_cell_angle_alpha  117.06264
_cell_angle_beta   120.00084
_cell_angle_gamma  90.00000
_cell_volume       465.67876
_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
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.23466 0.70256 0.96799 1.00000
  Se2 Se 0.23466 0.70256 0.46932 1.00000
  Se3 Se 0.26592 0.29786 0.53185 1.00000
  Se4 Se 0.73333 0.70256 0.96799 1.00000
  Se5 Se 0.26667 0.29744 0.03201 1.00000
  Se6 Se 0.73408 0.70214 0.46815 1.00000
  Se7 Se 0.76534 0.29744 0.53068 1.00000
  Se8 Se 0.76534 0.29744 0.03201 1.00000

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