Ho(SnSe2)3

Alexandria ALEX

Alex-ID: agm003578005 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Ho(SnSe2)3

Alex-ID

agm003578005

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

548.98

Å³

晶胞参数 a

4.0407

晶胞参数 b

12.4755

晶胞参数 c

11.7185

α 角

111.67

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ho(SnSe2)3

2.00 · 10.0%

6.00 · 30.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0569

eV/atom

形成能

-0.6995

eV/atom

校正后总能量

-89.0518

原始总能量

-89.0517

电子结构

间接带隙

0.0000

直接带隙

0.0027

费米能级态密度

5.8896

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_337_spg11

分解产物

SnSe2 SnSe Ho2Se3

计算时间

2022-04-01 19:01:23.004121

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: agm003578005).

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 agm003578005
data_agm003578005
_cell_length_a     4.04068
_cell_length_b     12.47554
_cell_length_c     11.71852
_cell_angle_alpha  111.66896
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       548.98104
_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 0.75000 0.04707 0.70702 1.00000
  Ho2 Ho 0.25000 0.95293 0.29298 1.00000
  Sn1 Sn 0.75000 0.44899 0.84157 1.00000
  Sn2 Sn 0.25000 0.55101 0.15843 1.00000
  Sn3 Sn 0.75000 0.72684 0.46095 1.00000
  Sn4 Sn 0.25000 0.27316 0.53905 1.00000
  Sn5 Sn 0.75000 0.16619 0.11187 1.00000
  Sn6 Sn 0.25000 0.83381 0.88813 1.00000
  Se1 Se 0.75000 0.43215 0.59128 1.00000
  Se2 Se 0.25000 0.56785 0.40872 1.00000
  Se3 Se 0.75000 0.93807 0.10320 1.00000
  Se4 Se 0.25000 0.06193 0.89680 1.00000
  Se5 Se 0.75000 0.38859 0.08645 1.00000
  Se6 Se 0.25000 0.61141 0.91355 1.00000
  Se7 Se 0.75000 0.76787 0.25073 1.00000
  Se8 Se 0.25000 0.23213 0.74927 1.00000
  Se9 Se 0.75000 0.09203 0.47589 1.00000
  Se10 Se 0.25000 0.90797 0.52411 1.00000
  Se11 Se 0.75000 0.80623 0.71482 1.00000
  Se12 Se 0.25000 0.19377 0.28518 1.00000

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