BaCaInBiO6

Alexandria ALEX

Alex-ID: agm005227312 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

BaCaInBiO6

Alex-ID

agm005227312

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

299.76

Å³

晶胞参数 a

5.9263

晶胞参数 b

5.9962

晶胞参数 c

8.4355

α 角

90.03

β 角

90.16

γ 角

89.95

组成

元素组成（原子分数）

组成信息

化学式

BaCaInBiO6

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0418

eV/atom

形成能

-2.2897

eV/atom

校正后总能量

-126.4439

原始总能量

-118.0164

电子结构

间接带隙

0.8371

直接带隙

0.8958

费米能级态密度

-0.2185

总磁矩

0.0000

μB

其他信息

原型 ID

ABCDE6_4_spg7

分解产物

Ba3CaBi2O9 Ca4Bi2O9 In2O3

计算时间

2023-05-08 10:19:03.232011

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: agm005227312).

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 agm005227312
data_agm005227312
_cell_length_a     5.92633
_cell_length_b     5.99616
_cell_length_c     8.43549
_cell_angle_alpha  90.03148
_cell_angle_beta   90.15558
_cell_angle_gamma  89.95187
_cell_volume       299.75545
_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
  Ba1 Ba 0.99523 0.96702 0.74973 1.00000
  Ba2 Ba 0.00477 0.03298 0.25027 1.00000
  Ca1 Ca 0.51106 0.45730 0.75085 1.00000
  Ca2 Ca 0.48894 0.54270 0.24915 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 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 0.21326 0.78091 0.03950 1.00000
  O2 O 0.30617 0.29740 0.44392 1.00000
  O3 O 0.78674 0.21909 0.96050 1.00000
  O4 O 0.69383 0.70260 0.55608 1.00000
  O5 O 0.29428 0.30021 0.05785 1.00000
  O6 O 0.21079 0.79016 0.46839 1.00000
  O7 O 0.70572 0.69979 0.94215 1.00000
  O8 O 0.78921 0.20984 0.53161 1.00000
  O9 O 0.43659 0.06295 0.74750 1.00000
  O10 O 0.10680 0.50080 0.75370 1.00000
  O11 O 0.56341 0.93705 0.25250 1.00000
  O12 O 0.89320 0.49920 0.24630 1.00000

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