Ba7(Sr8Ac3)2

Alexandria ALEX

Alex-ID: agm005725815 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Ba7(Sr8Ac3)2

Alex-ID

agm005725815

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

1,584.35

Å³

晶胞参数 a

13.0855

晶胞参数 b

13.0854

晶胞参数 c

13.0854

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Ba7(Sr8Ac3)2

7.00 · 24.1%

16.00 · 55.2%

6.00 · 20.7%

能量与稳定性

凸包上方能量

0.2595

eV/atom

形成能

0.2595

eV/atom

校正后总能量

-57.6159

原始总能量

-57.6159

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

45.9990

总磁矩

6.5433

μB

其他信息

原型 ID

A6B7C16_0_spg225

分解产物

Ba15Sr Sr Ac

计算时间

2023-07-02 13:38:47.277538

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: agm005725815).

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 agm005725815
data_agm005725815
_cell_length_a     13.08545
_cell_length_b     13.08545
_cell_length_c     13.08545
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00001
_cell_angle_gamma  60.00001
_cell_volume       1584.34972
_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
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.50000 0.00000 0.50000 1.00000
  Ba3 Ba 0.00000 0.50000 0.00000 1.00000
  Ba4 Ba 0.50000 0.00000 0.00000 1.00000
  Ba5 Ba 0.00000 0.50000 0.50000 1.00000
  Ba6 Ba 0.50000 0.50000 0.00000 1.00000
  Ba7 Ba 0.00000 0.00000 0.50000 1.00000
  Sr1 Sr 0.49498 0.83501 0.83501 1.00000
  Sr2 Sr 0.83501 0.49498 0.83501 1.00000
  Sr3 Sr 0.83501 0.83501 0.83501 1.00000
  Sr4 Sr 0.83501 0.83501 0.49498 1.00000
  Sr5 Sr 0.16499 0.50502 0.16499 1.00000
  Sr6 Sr 0.50502 0.16499 0.16499 1.00000
  Sr7 Sr 0.16499 0.16499 0.16499 1.00000
  Sr8 Sr 0.16499 0.16499 0.50502 1.00000
  Sr9 Sr 0.14842 0.61719 0.61719 1.00000
  Sr10 Sr 0.61719 0.14842 0.61719 1.00000
  Sr11 Sr 0.61719 0.61719 0.61719 1.00000
  Sr12 Sr 0.61719 0.61719 0.14842 1.00000
  Sr13 Sr 0.38281 0.85158 0.38281 1.00000
  Sr14 Sr 0.85158 0.38281 0.38281 1.00000
  Sr15 Sr 0.38281 0.38281 0.38281 1.00000
  Sr16 Sr 0.38281 0.38281 0.85158 1.00000
  Ac1 Ac 0.16789 0.83211 0.16789 1.00000
  Ac2 Ac 0.83211 0.16789 0.83211 1.00000
  Ac3 Ac 0.16789 0.83211 0.83211 1.00000
  Ac4 Ac 0.83211 0.16789 0.16789 1.00000
  Ac5 Ac 0.16789 0.16789 0.83211 1.00000
  Ac6 Ac 0.83211 0.83211 0.16789 1.00000

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