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Sr11Ca2

Alexandria ALEX

Alex-ID: agm017263148 · 空间群: P-1 (#2)

基础信息

化学式
Sr11Ca2
Alex-ID
agm017263148
元素数
2
位点数
13
空间群
P-1 (#2)
晶系
triclinic
体积
683.85
ų
晶胞参数 a
7.2674
Å
晶胞参数 b
7.2767
Å
晶胞参数 c
13.3369
Å
α 角
100.60
°
β 角
89.78
°
γ 角
99.32
°

组成

元素组成(原子分数)
组成信息
化学式
Sr11Ca2
Sr
11.00 · 84.6%
Ca
2.00 · 15.4%

能量与稳定性

凸包上方能量
0.0132
eV/atom
形成能
0.0132
eV/atom
校正后总能量
-22.4172
eV
原始总能量
-22.4172
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0177
eV
费米能级态密度
15.0432
总磁矩
0.0007
μB

其他信息

原型 ID

A2B11_9_spg2

分解产物

Ca Sr

计算时间

2025-01-14 09:05:27

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: agm017263148).

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 agm017263148
data_agm017263148
_cell_length_a     7.26739
_cell_length_b     7.27666
_cell_length_c     13.33690
_cell_angle_alpha  100.59900
_cell_angle_beta   89.78109
_cell_angle_gamma  99.32464
_cell_volume       683.84673
_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 0.30746 0.34610 0.87915 1.00000
  Sr2 Sr 0.69254 0.65390 0.12085 1.00000
  Sr3 Sr 0.38395 0.80874 0.72262 1.00000
  Sr4 Sr 0.61605 0.19126 0.27738 1.00000
  Sr5 Sr 0.91745 0.04346 0.64996 1.00000
  Sr6 Sr 0.84051 0.57895 0.80562 1.00000
  Sr7 Sr 0.15949 0.42105 0.19438 1.00000
  Sr8 Sr 0.08255 0.95654 0.35004 1.00000
  Sr9 Sr 0.00000 0.50000 0.50000 1.00000
  Sr10 Sr 0.23194 0.88302 0.03722 1.00000
  Sr11 Sr 0.76806 0.11698 0.96278 1.00000
  Ca1 Ca 0.46092 0.27038 0.57379 1.00000
  Ca2 Ca 0.53908 0.72962 0.42621 1.00000
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