SrCa3In2(BiO6)2

Alexandria ALEX

Alex-ID: agm010830516 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

SrCa3In2(BiO6)2

Alex-ID

agm010830516

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

280.98

Å³

晶胞参数 a

5.7413

晶胞参数 b

5.9391

晶胞参数 c

8.2403

α 角

89.94

β 角

89.65

γ 角

90.03

组成

元素组成（原子分数）

组成信息

化学式

SrCa3In2(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

0.0110

eV/atom

形成能

-2.3506

eV/atom

校正后总能量

-127.5078

原始总能量

-119.0803

电子结构

间接带隙

1.1868

直接带隙

1.2776

费米能级态密度

-0.0114

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

CaIn2O4 Ca4Bi2O9 Sr2Bi2O7

计算时间

2024-12-04 21:05:09.497928

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: agm010830516).

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 agm010830516
data_agm010830516
_cell_length_a     5.74131
_cell_length_b     5.93915
_cell_length_c     8.24035
_cell_angle_alpha  89.94191
_cell_angle_beta   89.64560
_cell_angle_gamma  90.02797
_cell_volume       280.97798
_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 0.98711 0.55053 0.75037 1.00000
  Ca1 Ca 0.52044 0.05634 0.75418 1.00000
  Ca2 Ca 0.01653 0.43958 0.25648 1.00000
  Ca3 Ca 0.48523 0.94616 0.24921 1.00000
  In1 In 0.50009 0.49888 0.00397 1.00000
  In2 In 0.00081 0.99831 0.49849 1.00000
  Bi1 Bi 0.50264 0.50075 0.49691 1.00000
  Bi2 Bi 0.99814 0.99710 0.00314 1.00000
  O1 O 0.19758 0.69552 0.43946 1.00000
  O2 O 0.69294 0.80499 0.94234 1.00000
  O3 O 0.80344 0.30242 0.54698 1.00000
  O4 O 0.29720 0.19691 0.06457 1.00000
  O5 O 0.30459 0.20734 0.43016 1.00000
  O6 O 0.79525 0.28421 0.93819 1.00000
  O7 O 0.68633 0.80420 0.56137 1.00000
  O8 O 0.18621 0.69592 0.06384 1.00000
  O9 O 0.40365 0.44429 0.74626 1.00000
  O10 O 0.87934 0.05262 0.24745 1.00000
  O11 O 0.62207 0.55933 0.25232 1.00000
  O12 O 0.12041 0.96462 0.75432 1.00000

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