K2Ho3TlSe6

Alexandria ALEX

Alex-ID: agm042481338 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

K2Ho3TlSe6

Alex-ID

agm042481338

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

350.96

Å³

晶胞参数 a

7.2440

晶胞参数 b

7.2440

晶胞参数 c

8.0922

α 角

81.41

β 角

98.59

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

K2Ho3TlSe6

2.00 · 16.7%

3.00 · 25.0%

1.00 · 8.3%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.6349

eV/atom

校正后总能量

-58.8688

原始总能量

-58.8688

电子结构

间接带隙

2.1121

直接带隙

2.4319

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

K2Ho3TlSe6

计算时间

2025-01-04 10:11:32

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: agm042481338).

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 agm042481338
data_agm042481338
_cell_length_a     7.24402
_cell_length_b     7.24402
_cell_length_c     8.09223
_cell_angle_alpha  81.40879
_cell_angle_beta   98.59121
_cell_angle_gamma  59.99977
_cell_volume       350.95662
_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
  K1 K 0.33335 0.33335 0.00000 1.00000
  K2 K 0.66665 0.66665 0.00000 1.00000
  Ho1 Ho 0.16607 0.16607 0.50000 1.00000
  Ho2 Ho 0.83393 0.83393 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.43167 0.90141 0.29615 1.00000
  Se2 Se 0.23438 0.76562 0.70361 1.00000
  Se3 Se 0.56833 0.09859 0.70385 1.00000
  Se4 Se 0.09859 0.56833 0.29615 1.00000
  Se5 Se 0.76562 0.23438 0.29639 1.00000
  Se6 Se 0.90141 0.43167 0.70385 1.00000

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