导航

HEAS Data Platform · 材料科学计算数据库

Er2SnSe4

Alexandria ALEX

Alex-ID: agm003453072 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Er2SnSe4
Alex-ID
agm003453072
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
384.48
ų
晶胞参数 a
4.0710
Å
晶胞参数 b
7.0300
Å
晶胞参数 c
14.0356
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.83
°

组成

元素组成（原子分数）
组成信息
化学式
Er2SnSe4
Er
4.00 · 28.6%
Sn
2.00 · 14.3%
Se
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0409
eV/atom
形成能
-1.4267
eV/atom
校正后总能量
-74.1563
eV
原始总能量
-74.1563
eV

电子结构

间接带隙
0.9834
eV
直接带隙
1.4914
eV
费米能级态密度
-0.0042
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_731_spg63

分解产物

SnSe Er2Se3

计算时间

2022-02-19 19:12:50.890916

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: agm003453072).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm003453072
data_agm003453072
_cell_length_a     4.07097
_cell_length_b     7.03004
_cell_length_c     14.03563
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.83046
_cell_volume       384.48090
_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
  Er1 Er 0.13744 0.27488 0.43483 1.00000
  Er2 Er 0.86256 0.72512 0.93483 1.00000
  Er3 Er 0.13744 0.27488 0.06517 1.00000
  Er4 Er 0.86256 0.72512 0.56517 1.00000
  Sn1 Sn 0.59986 0.19972 0.75000 1.00000
  Sn2 Sn 0.40014 0.80028 0.25000 1.00000
  Se1 Se 0.77023 0.54047 0.11636 1.00000
  Se2 Se 0.77023 0.54047 0.38364 1.00000
  Se3 Se 0.22977 0.45953 0.88364 1.00000
  Se4 Se 0.22977 0.45953 0.61636 1.00000
  Se5 Se 0.95101 0.90202 0.75000 1.00000
  Se6 Se 0.04899 0.09798 0.25000 1.00000
  Se7 Se 0.50000 0.00000 0.00000 1.00000
  Se8 Se 0.50000 0.00000 0.50000 1.00000
获取直接链接