导航

HEAS Data Platform · 材料科学计算数据库

SrCa3Se4

Alexandria ALEX

Alex-ID: agm006014645 · 空间群: Cmmm (#65)

基础信息

化学式
SrCa3Se4
Alex-ID
agm006014645
元素数
3
位点数
8
空间群
Cmmm (#65)
晶系
orthorhombic
体积
221.64
ų
晶胞参数 a
4.2801
Å
晶胞参数 b
7.4117
Å
晶胞参数 c
7.4117
Å
α 角
70.50
°
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
SrCa3Se4
Sr
1.00 · 12.5%
Ca
3.00 · 37.5%
Se
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0111
eV/atom
形成能
-2.0251
eV/atom
校正后总能量
-37.8588
eV
原始总能量
-37.8588
eV

电子结构

间接带隙
2.1005
eV
直接带隙
2.1005
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_8_spg65

分解产物

CaSe SrSe

计算时间

2023-10-19 23:47:56

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: agm006014645).

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 agm006014645
data_agm006014645
_cell_length_a     4.28006
_cell_length_b     7.41174
_cell_length_c     7.41174
_cell_angle_alpha  70.50337
_cell_angle_beta   90.00240
_cell_angle_gamma  90.00236
_cell_volume       221.63874
_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 0.49996 0.50014 0.99995 1.00000
  Ca1 Ca 0.49997 0.00013 0.49996 1.00000
  Ca2 Ca 0.99995 0.00010 0.99999 1.00000
  Ca3 Ca 0.99996 0.50009 0.49999 1.00000
  Se1 Se 0.99996 0.75907 0.74102 1.00000
  Se2 Se 0.50008 0.75452 0.25441 1.00000
  Se3 Se 0.99996 0.24120 0.25889 1.00000
  Se4 Se 0.49981 0.24568 0.74556 1.00000
获取直接链接