导航

HEAS Data Platform · 材料科学计算数据库

SrCaSn2

Alexandria ALEX

Alex-ID: agm002812611 · 空间群: I-42d (#122)

基础信息

化学式
SrCaSn2
Alex-ID
agm002812611
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
268.86
ų
晶胞参数 a
8.8203
Å
晶胞参数 b
8.8203
Å
晶胞参数 c
7.1304
Å
α 角
51.79
°
β 角
51.79
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SrCaSn2
Sr
2.00 · 25.0%
Ca
2.00 · 25.0%
Sn
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.4195
eV/atom
形成能
-0.2448
eV/atom
校正后总能量
-25.3529
eV
原始总能量
-25.3529
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.7132
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_185_spg122

分解产物

CaSn SrSn

计算时间

2016-12-19 04:06:03

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: agm002812611).

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 agm002812611
data_agm002812611
_cell_length_a     8.82035
_cell_length_b     8.82035
_cell_length_c     7.13037
_cell_angle_alpha  51.79291
_cell_angle_beta   51.79291
_cell_angle_gamma  90.00000
_cell_volume       268.86001
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Sn1 Sn 0.61160 0.12500 0.25000 1.00000
  Sn2 Sn 0.13840 0.62500 0.25000 1.00000
  Sn3 Sn 0.37500 0.38840 0.75000 1.00000
  Sn4 Sn 0.87500 0.86160 0.75000 1.00000
获取直接链接