Sr2Cd(BO2)6

Alexandria ALEX

Alex-ID: agm020403786 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

Sr2Cd(BO2)6

Alex-ID

agm020403786

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

251.02

Å³

晶胞参数 a

7.1272

晶胞参数 b

7.1272

晶胞参数 c

7.1272

α 角

59.15

β 角

59.15

γ 角

59.15

组成

元素组成（原子分数）

组成信息

化学式

Sr2Cd(BO2)6

2.00 · 9.5%

1.00 · 4.8%

6.00 · 28.6%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0172

eV/atom

形成能

-2.8923

eV/atom

校正后总能量

-164.6046

原始总能量

-156.1771

电子结构

间接带隙

4.3134

直接带隙

4.7005

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6D12_2_spg148

分解产物

Sr(BO2)2 Cd3(BO3)2 Sr4B14O25

计算时间

2024-10-02 23:19:54.962335

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: agm020403786).

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 agm020403786
data_agm020403786
_cell_length_a     7.12716
_cell_length_b     7.12716
_cell_length_c     7.12716
_cell_angle_alpha  59.14659
_cell_angle_beta   59.14659
_cell_angle_gamma  59.14659
_cell_volume       251.01778
_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 0.19919 0.19919 0.19919 1.00000
  Sr2 Sr 0.80081 0.80081 0.80081 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  B1 B 0.63674 0.23767 0.37382 1.00000
  B2 B 0.37382 0.63674 0.23767 1.00000
  B3 B 0.23767 0.37382 0.63674 1.00000
  B4 B 0.36326 0.76233 0.62618 1.00000
  B5 B 0.62618 0.36326 0.76233 1.00000
  B6 B 0.76233 0.62618 0.36326 1.00000
  O1 O 0.84579 0.07196 0.34931 1.00000
  O2 O 0.34931 0.84579 0.07196 1.00000
  O3 O 0.07196 0.34931 0.84579 1.00000
  O4 O 0.15421 0.92804 0.65069 1.00000
  O5 O 0.65069 0.15421 0.92804 1.00000
  O6 O 0.92804 0.65069 0.15421 1.00000
  O7 O 0.45495 0.19966 0.58786 1.00000
  O8 O 0.58786 0.45495 0.19966 1.00000
  O9 O 0.19966 0.58786 0.45495 1.00000
  O10 O 0.54505 0.80034 0.41214 1.00000
  O11 O 0.41214 0.54505 0.80034 1.00000
  O12 O 0.80034 0.41214 0.54505 1.00000

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