SrCa3Y2(BiO6)2

Alexandria ALEX

Alex-ID: agm011040503 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

SrCa3Y2(BiO6)2

Alex-ID

agm011040503

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

291.80

Å³

晶胞参数 a

5.8030

晶胞参数 b

6.0133

晶胞参数 c

8.3622

α 角

89.94

β 角

89.99

γ 角

90.02

组成

元素组成（原子分数）

组成信息

化学式

SrCa3Y2(BiO6)2

1.00 · 5.0%

3.00 · 15.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0070

eV/atom

形成能

-2.8507

eV/atom

校正后总能量

-144.8963

原始总能量

-136.4688

电子结构

间接带隙

1.9055

直接带隙

2.0248

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

Sr2YBiO6 Ca4Bi2O9 Y2O3

计算时间

2024-05-03 01:49:49.162749

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: agm011040503).

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 agm011040503
data_agm011040503
_cell_length_a     5.80303
_cell_length_b     6.01326
_cell_length_c     8.36219
_cell_angle_alpha  89.94397
_cell_angle_beta   89.99407
_cell_angle_gamma  90.02450
_cell_volume       291.79981
_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 0.98661 0.54849 0.75135 1.00000
  Ca1 Ca 0.51807 0.05243 0.75587 1.00000
  Ca2 Ca 0.01419 0.44322 0.25724 1.00000
  Ca3 Ca 0.48773 0.95097 0.25209 1.00000
  Y1 Y 0.49937 0.49799 0.00444 1.00000
  Y2 Y 0.00131 0.99983 0.49947 1.00000
  Bi1 Bi 0.50234 0.50232 0.49692 1.00000
  Bi2 Bi 0.99790 0.99604 0.00326 1.00000
  O1 O 0.20241 0.69218 0.43778 1.00000
  O2 O 0.69971 0.80573 0.93909 1.00000
  O3 O 0.80111 0.30968 0.54531 1.00000
  O4 O 0.29475 0.18859 0.06420 1.00000
  O5 O 0.31003 0.21147 0.42829 1.00000
  O6 O 0.80034 0.28053 0.93628 1.00000
  O7 O 0.68004 0.80356 0.56342 1.00000
  O8 O 0.17795 0.69555 0.06428 1.00000
  O9 O 0.40218 0.44257 0.74100 1.00000
  O10 O 0.87726 0.05502 0.24248 1.00000
  O11 O 0.62422 0.56309 0.25748 1.00000
  O12 O 0.12250 0.96073 0.75974 1.00000

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