Sr2Ca12Ga7

Alexandria ALEX

Alex-ID: agm005667034 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式

Sr2Ca12Ga7

Alex-ID

agm005667034

元素数

位点数

空间群

P-6 (#174)

晶系

hexagonal

体积

667.14

Å³

晶胞参数 a

4.6906

晶胞参数 b

12.8153

晶胞参数 c

12.8153

α 角

120.00

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

Sr2Ca12Ga7

2.00 · 9.5%

12.00 · 57.1%

7.00 · 33.3%

能量与稳定性

凸包上方能量

0.0593

eV/atom

形成能

-0.2813

eV/atom

校正后总能量

-54.5167

原始总能量

-54.5167

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

25.6492

总磁矩

0.0000

μB

其他信息

原型 ID

A2B7C12_18_spg174

分解产物

Ca8Ga7 Sr8Ga7 Ca28Ga11

计算时间

2023-06-21 06:47:41.460348

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: agm005667034).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005667034
data_agm005667034
_cell_length_a     4.69062
_cell_length_b     12.81528
_cell_length_c     12.81528
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       667.13987
_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 0.00000 0.00000 1.00000
  Sr2 Sr 0.00000 0.66667 0.33333 1.00000
  Ca1 Ca 0.50000 0.88637 0.60855 1.00000
  Ca2 Ca 0.50000 0.72218 0.11363 1.00000
  Ca3 Ca 0.50000 0.39145 0.27782 1.00000
  Ca4 Ca 0.50000 0.23551 0.79145 1.00000
  Ca5 Ca 0.50000 0.55594 0.76449 1.00000
  Ca6 Ca 0.50000 0.20855 0.44406 1.00000
  Ca7 Ca 0.00000 0.05546 0.54802 1.00000
  Ca8 Ca 0.00000 0.49256 0.94454 1.00000
  Ca9 Ca 0.00000 0.45198 0.50744 1.00000
  Ca10 Ca 0.00000 0.76840 0.73161 1.00000
  Ca11 Ca 0.00000 0.96321 0.23159 1.00000
  Ca12 Ca 0.00000 0.26839 0.03679 1.00000
  Ga1 Ga 0.00000 0.33333 0.66667 1.00000
  Ga2 Ga 0.00000 0.03795 0.78674 1.00000
  Ga3 Ga 0.00000 0.74878 0.96205 1.00000
  Ga4 Ga 0.00000 0.21326 0.25122 1.00000
  Ga5 Ga 0.50000 0.62048 0.54055 1.00000
  Ga6 Ga 0.50000 0.92007 0.37952 1.00000
  Ga7 Ga 0.50000 0.45945 0.07993 1.00000

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