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Sr15Ca

Alexandria ALEX

Alex-ID: agm067486151 · 空间群: P-6m2 (#187)

基础信息

化学式
Sr15Ca
Alex-ID
agm067486151
元素数
2
位点数
16
空间群
P-6m2 (#187)
晶系
hexagonal
体积
865.50
ų
晶胞参数 a
8.4545
Å
晶胞参数 b
8.4545
Å
晶胞参数 c
13.9818
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sr15Ca
Sr
15.00 · 93.8%
Ca
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0115
eV/atom
形成能
0.0115
eV/atom
校正后总能量
-27.1599
eV
原始总能量
-27.1599
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
17.8586
总磁矩
0.0004
μB

其他信息

原型 ID

AB15_8_spg187

分解产物

Ca Sr

计算时间

2024-12-02 23:33:08

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: agm067486151).

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 agm067486151
data_agm067486151
_cell_length_a     8.45447
_cell_length_b     8.45447
_cell_length_c     13.98179
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       865.49807
_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 0.50000 1.00000
  Sr2 Sr 0.50054 0.49946 0.50000 1.00000
  Sr3 Sr 0.16695 0.33391 0.00000 1.00000
  Sr4 Sr 0.99892 0.49946 0.50000 1.00000
  Sr5 Sr 0.66609 0.83305 0.00000 1.00000
  Sr6 Sr 0.50054 0.00108 0.50000 1.00000
  Sr7 Sr 0.33532 0.16766 0.24719 1.00000
  Sr8 Sr 0.33532 0.16766 0.75281 1.00000
  Sr9 Sr 0.83234 0.66468 0.24719 1.00000
  Sr10 Sr 0.83234 0.66468 0.75281 1.00000
  Sr11 Sr 0.33333 0.66667 0.25050 1.00000
  Sr12 Sr 0.33333 0.66667 0.74950 1.00000
  Sr13 Sr 0.83234 0.16766 0.24719 1.00000
  Sr14 Sr 0.83234 0.16766 0.75281 1.00000
  Sr15 Sr 0.16695 0.83305 0.00000 1.00000
  Ca1 Ca 0.66667 0.33333 0.00000 1.00000
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