CsSrSm(BO2)6

Alexandria ALEX

Alex-ID: agm011047166 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

CsSrSm(BO2)6

Alex-ID

agm011047166

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

282.46

Å³

晶胞参数 a

7.3638

晶胞参数 b

7.3638

晶胞参数 c

7.3638

α 角

60.02

β 角

60.02

γ 角

60.02

组成

元素组成（原子分数）

组成信息

化学式

CsSrSm(BO2)6

1.00 · 4.8%

6.00 · 28.6%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0374

eV/atom

形成能

-3.0458

eV/atom

校正后总能量

-170.7944

原始总能量

-162.3669

电子结构

间接带隙

4.9863

直接带隙

5.0085

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD6E12_0_spg146

分解产物

CsB3O5 Sr(BO2)2 SmBO3

计算时间

2024-08-25 00:08:35.807480

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: agm011047166).

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 agm011047166
data_agm011047166
_cell_length_a     7.36383
_cell_length_b     7.36383
_cell_length_c     7.36383
_cell_angle_alpha  60.01705
_cell_angle_beta   60.01705
_cell_angle_gamma  60.01705
_cell_volume       282.46491
_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
  Cs1 Cs 0.77939 0.77939 0.77939 1.00000
  Sr1 Sr 0.19624 0.19624 0.19624 1.00000
  Sm1 Sm 0.99277 0.99277 0.99277 1.00000
  B1 B 0.61415 0.76588 0.37948 1.00000
  B2 B 0.37948 0.61415 0.76588 1.00000
  B3 B 0.76588 0.37948 0.61415 1.00000
  B4 B 0.34613 0.26773 0.63418 1.00000
  B5 B 0.63418 0.34613 0.26773 1.00000
  B6 B 0.26773 0.63418 0.34613 1.00000
  O1 O 0.18970 0.63910 0.93770 1.00000
  O2 O 0.93770 0.18970 0.63910 1.00000
  O3 O 0.63910 0.93770 0.18970 1.00000
  O4 O 0.84130 0.28374 0.12937 1.00000
  O5 O 0.12937 0.84130 0.28374 1.00000
  O6 O 0.28374 0.12937 0.84130 1.00000
  O7 O 0.78677 0.55886 0.41171 1.00000
  O8 O 0.41171 0.78677 0.55886 1.00000
  O9 O 0.55886 0.41171 0.78677 1.00000
  O10 O 0.20326 0.48307 0.55948 1.00000
  O11 O 0.55948 0.20326 0.48307 1.00000
  O12 O 0.48307 0.55948 0.20326 1.00000

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