SrCaYBiO6

Alexandria ALEX

Alex-ID: agm005291404 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SrCaYBiO6

Alex-ID

agm005291404

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

297.37

Å³

晶胞参数 a

5.8551

晶胞参数 b

6.0369

晶胞参数 c

8.4130

α 角

90.02

β 角

89.90

γ 角

89.85

组成

元素组成（原子分数）

组成信息

化学式

SrCaYBiO6

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0086

eV/atom

形成能

-2.8463

eV/atom

校正后总能量

-144.4961

原始总能量

-136.0686

电子结构

间接带隙

1.8797

直接带隙

2.0116

费米能级态密度

0.0000

总磁矩

0.0001

μB

其他信息

原型 ID

ABCDE6_47_spg2

分解产物

Sr2YBiO6 Ca4Bi2O9 Y2O3

计算时间

2023-05-08 10:31:55.588223

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: agm005291404).

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 agm005291404
data_agm005291404
_cell_length_a     5.85506
_cell_length_b     6.03695
_cell_length_c     8.41302
_cell_angle_alpha  90.01916
_cell_angle_beta   89.90097
_cell_angle_gamma  89.85478
_cell_volume       297.37086
_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 0.51130 0.55067 0.24880 1.00000
  Sr2 Sr 0.48870 0.44933 0.75120 1.00000
  Ca1 Ca 0.98542 0.04812 0.25079 1.00000
  Ca2 Ca 0.01458 0.95188 0.74921 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  O1 O 0.18603 0.20423 0.93461 1.00000
  O2 O 0.30834 0.70931 0.55493 1.00000
  O3 O 0.81397 0.79577 0.06539 1.00000
  O4 O 0.69166 0.29069 0.44507 1.00000
  O5 O 0.29645 0.69404 0.95303 1.00000
  O6 O 0.20480 0.19234 0.56344 1.00000
  O7 O 0.70355 0.30596 0.04697 1.00000
  O8 O 0.79520 0.80766 0.43656 1.00000
  O9 O 0.37996 0.96716 0.25842 1.00000
  O10 O 0.09752 0.43870 0.24220 1.00000
  O11 O 0.62004 0.03284 0.74158 1.00000
  O12 O 0.90248 0.56130 0.75780 1.00000

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