KSrPrBiO6

Alexandria ALEX

Alex-ID: agm005222476 · 空间群: P4_2/nnm (#134)

Alexandria Database API

基础信息

化学式

KSrPrBiO6

Alex-ID

agm005222476

元素数

位点数

空间群

P4_2/nnm (#134)

晶系

tetragonal

体积

677.74

Å³

晶胞参数 a

8.6809

晶胞参数 b

8.8350

晶胞参数 c

8.8368

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

KSrPrBiO6

4.00 · 10.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.1009

eV/atom

形成能

-2.3292

eV/atom

校正后总能量

-257.9927

原始总能量

-241.1377

电子结构

间接带隙

0.0000

直接带隙

0.0125

费米能级态密度

31.9280

总磁矩

4.3878

μB

其他信息

原型 ID

ABCDE6_7_spg13

分解产物

Pr3BiO7 K2O3 KBiO3 Sr2PrBiO6 K3BiO4

计算时间

2024-10-08 00:55:09

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: agm005222476).

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 agm005222476
data_agm005222476
_cell_length_a     8.68095
_cell_length_b     8.83496
_cell_length_c     8.83678
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       677.74397
_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
  K1 K 0.50000 0.00000 0.50000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.00000 0.50000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Sr1 Sr 0.00000 0.50000 0.50000 1.00000
  Sr2 Sr 0.50000 0.00000 0.00000 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Sr4 Sr 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.25000 0.25000 0.25000 1.00000
  Pr2 Pr 0.75000 0.75000 0.25000 1.00000
  Pr3 Pr 0.75000 0.25000 0.75000 1.00000
  Pr4 Pr 0.25000 0.75000 0.75000 1.00000
  Bi1 Bi 0.75000 0.75000 0.75000 1.00000
  Bi2 Bi 0.25000 0.25000 0.75000 1.00000
  Bi3 Bi 0.25000 0.75000 0.25000 1.00000
  Bi4 Bi 0.75000 0.25000 0.25000 1.00000
  O1 O 0.98590 0.29808 0.29713 1.00000
  O2 O 0.01410 0.70192 0.29713 1.00000
  O3 O 0.01410 0.29808 0.70287 1.00000
  O4 O 0.98590 0.70192 0.70287 1.00000
  O5 O 0.20155 0.98740 0.24074 1.00000
  O6 O 0.20155 0.01260 0.75926 1.00000
  O7 O 0.79845 0.01260 0.24074 1.00000
  O8 O 0.79845 0.98740 0.75926 1.00000
  O9 O 0.20227 0.23945 0.98747 1.00000
  O10 O 0.79773 0.23945 0.01253 1.00000
  O11 O 0.20227 0.76055 0.01253 1.00000
  O12 O 0.79773 0.76055 0.98747 1.00000
  O13 O 0.51410 0.20192 0.20287 1.00000
  O14 O 0.48590 0.79808 0.20287 1.00000
  O15 O 0.48590 0.20192 0.79713 1.00000
  O16 O 0.51410 0.79808 0.79713 1.00000
  O17 O 0.29845 0.51260 0.25926 1.00000
  O18 O 0.29845 0.48740 0.74074 1.00000
  O19 O 0.70155 0.48740 0.25926 1.00000
  O20 O 0.70155 0.51260 0.74074 1.00000
  O21 O 0.29773 0.26055 0.51253 1.00000
  O22 O 0.70227 0.26055 0.48747 1.00000
  O23 O 0.29773 0.73945 0.48747 1.00000
  O24 O 0.70227 0.73945 0.51253 1.00000

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