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Sr10Ca3

Alexandria ALEX

Alex-ID: agm017226981 · 空间群: P-1 (#2)

基础信息

化学式
Sr10Ca3
Alex-ID
agm017226981
元素数
2
位点数
13
空间群
P-1 (#2)
晶系
triclinic
体积
670.14
ų
晶胞参数 a
7.2105
Å
晶胞参数 b
9.3494
Å
晶胞参数 c
11.0848
Å
α 角
75.40
°
β 角
70.75
°
γ 角
75.06
°

组成

元素组成(原子分数)
组成信息
化学式
Sr10Ca3
Sr
10.00 · 76.9%
Ca
3.00 · 23.1%

能量与稳定性

凸包上方能量
0.0166
eV/atom
形成能
0.0166
eV/atom
校正后总能量
-22.6857
eV
原始总能量
-22.6857
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
16.1130
总磁矩
0.0023
μB

其他信息

原型 ID

A3B10_109_spg2

分解产物

Ca Sr

计算时间

2025-02-04 09:13:34

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: agm017226981).

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 agm017226981
data_agm017226981
_cell_length_a     7.21052
_cell_length_b     9.34945
_cell_length_c     11.08481
_cell_angle_alpha  75.40356
_cell_angle_beta   70.75459
_cell_angle_gamma  75.06139
_cell_volume       670.14397
_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 0.15043 0.57315 0.80915 1.00000
  Sr2 Sr 0.84957 0.42685 0.19085 1.00000
  Sr3 Sr 0.61822 0.80736 0.73320 1.00000
  Sr4 Sr 0.38178 0.19264 0.26680 1.00000
  Sr5 Sr 0.30612 0.66094 0.11471 1.00000
  Sr6 Sr 0.69388 0.33906 0.88529 1.00000
  Sr7 Sr 0.92174 0.95939 0.34249 1.00000
  Sr8 Sr 0.46322 0.72911 0.42252 1.00000
  Sr9 Sr 0.53678 0.27089 0.57748 1.00000
  Sr10 Sr 0.07826 0.04061 0.65751 1.00000
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.23133 0.11164 0.96355 1.00000
  Ca3 Ca 0.76867 0.88836 0.03645 1.00000
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