导航

HEAS Data Platform · 材料科学计算数据库

Sr3Te2Se

Alexandria ALEX

Alex-ID: agm005645045 · 空间群: Immm (#71)

基础信息

化学式
Sr3Te2Se
Alex-ID
agm005645045
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
214.01
ų
晶胞参数 a
4.6368
Å
晶胞参数 b
6.6000
Å
晶胞参数 c
8.0727
Å
α 角
114.13
°
β 角
106.69
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3Te2Se
Sr
3.00 · 50.0%
Te
2.00 · 33.3%
Se
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0172
eV/atom
形成能
-1.8335
eV/atom
校正后总能量
-25.8432
eV
原始总能量
-25.8432
eV

电子结构

间接带隙
1.7985
eV
直接带隙
2.3251
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_873_spg71

分解产物

SrTe SrSe

计算时间

2023-08-24 21:30:21.897003

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: agm005645045).

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 agm005645045
data_agm005645045
_cell_length_a     4.63680
_cell_length_b     6.59996
_cell_length_c     8.07270
_cell_angle_alpha  114.12840
_cell_angle_beta   106.68982
_cell_angle_gamma  90.00000
_cell_volume       214.00853
_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
  Sr1 Sr 0.34382 0.34382 0.68764 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.65618 0.65618 0.31236 1.00000
  Te1 Te 0.66908 0.16908 0.33817 1.00000
  Te2 Te 0.33092 0.83092 0.66183 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
获取直接链接