导航

HEAS Data Platform · 材料科学计算数据库

SrCaSb2

Alexandria ALEX

Alex-ID: agm002812610 · 空间群: I-42d (#122)

基础信息

化学式
SrCaSb2
Alex-ID
agm002812610
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
266.68
ų
晶胞参数 a
8.7235
Å
晶胞参数 b
8.7235
Å
晶胞参数 c
7.0944
Å
α 角
52.06
°
β 角
52.06
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SrCaSb2
Sb
4.00 · 50.0%
Ca
2.00 · 25.0%
Sr
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2673
eV/atom
形成能
-0.6751
eV/atom
校正后总能量
-29.2737
eV
原始总能量
-29.2737
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0306
eV
费米能级态密度
1.1195
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_185_spg122

分解产物

CaSb SrSb

计算时间

2016-03-19 02:22:41

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: agm002812610).

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 agm002812610
data_agm002812610
_cell_length_a     8.72352
_cell_length_b     8.72352
_cell_length_c     7.09436
_cell_angle_alpha  52.06111
_cell_angle_beta   52.06111
_cell_angle_gamma  90.00000
_cell_volume       266.67613
_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
  Sb1 Sb 0.61020 0.12500 0.25000 1.00000
  Sb2 Sb 0.13980 0.62500 0.25000 1.00000
  Sb3 Sb 0.37500 0.38980 0.75000 1.00000
  Sb4 Sb 0.87500 0.86020 0.75000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.75000 0.25000 0.50000 1.00000
获取直接链接