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Sr13Ca5

Alexandria ALEX

Alex-ID: agm061633552 · 空间群: Cmmm (#65)

基础信息

化学式
Sr13Ca5
Alex-ID
agm061633552
元素数
2
位点数
18
空间群
Cmmm (#65)
晶系
orthorhombic
体积
917.85
ų
晶胞参数 a
9.3185
Å
晶胞参数 b
9.3185
Å
晶胞参数 c
17.5688
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.01
°

组成

元素组成(原子分数)
组成信息
化学式
Sr13Ca5
Sr
13.00 · 72.2%
Ca
5.00 · 27.8%

能量与稳定性

凸包上方能量
0.0169
eV/atom
形成能
0.0169
eV/atom
校正后总能量
-31.6692
eV
原始总能量
-31.6692
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
23.5342
总磁矩
0.0016
μB

其他信息

原型 ID

A5B13_10_spg65

分解产物

Ca Sr

计算时间

2025-02-27 02:54:07

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: agm061633552).

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 agm061633552
data_agm061633552
_cell_length_a     9.31853
_cell_length_b     9.31853
_cell_length_c     17.56875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.01265
_cell_volume       917.85020
_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 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.50000 0.50000 0.15986 1.00000
  Sr3 Sr 0.50000 0.50000 0.84014 1.00000
  Sr4 Sr 0.00000 0.00000 0.33424 1.00000
  Sr5 Sr 0.00000 0.00000 0.66576 1.00000
  Sr6 Sr 0.66792 0.33208 0.33543 1.00000
  Sr7 Sr 0.66792 0.33208 0.66457 1.00000
  Sr8 Sr 0.33208 0.66792 0.33543 1.00000
  Sr9 Sr 0.33208 0.66792 0.66457 1.00000
  Sr10 Sr 0.83328 0.16672 0.84084 1.00000
  Sr11 Sr 0.16672 0.83328 0.84084 1.00000
  Sr12 Sr 0.83328 0.16672 0.15916 1.00000
  Sr13 Sr 0.16672 0.83328 0.15916 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.66657 0.33343 0.00000 1.00000
  Ca3 Ca 0.33343 0.66657 0.00000 1.00000
  Ca4 Ca 0.16943 0.83057 0.50000 1.00000
  Ca5 Ca 0.83057 0.16943 0.50000 1.00000
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