KBaB(AsO4)2

Alexandria ALEX

Alex-ID: agm010927554 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

KBaB(AsO4)2

Alex-ID

agm010927554

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

423.31

Å³

晶胞参数 a

7.4929

晶胞参数 b

7.4929

晶胞参数 c

9.0974

α 角

66.66

β 角

66.66

γ 角

89.87

组成

元素组成（原子分数）

组成信息

化学式

KBaB(AsO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.3800

eV/atom

校正后总能量

-179.2146

原始总能量

-167.9779

电子结构

间接带隙

3.8967

直接带隙

3.9164

费米能级态密度

0.0000

总磁矩

0.0642

μB

其他信息

原型 ID

ABCD2E8_10_spg9

分解产物

KBaB(AsO4)2

计算时间

2024-11-01 14:20:44.336446

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: agm010927554).

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 agm010927554
data_agm010927554
_cell_length_a     7.49292
_cell_length_b     7.49292
_cell_length_c     9.09741
_cell_angle_alpha  66.66318
_cell_angle_beta   66.66318
_cell_angle_gamma  89.87034
_cell_volume       423.30530
_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 0.22602 0.37249 0.26217 1.00000
  K2 K 0.37249 0.22602 0.76217 1.00000
  Ba1 Ba 0.50461 0.87973 0.24820 1.00000
  Ba2 Ba 0.87973 0.50461 0.74820 1.00000
  B1 B 0.74163 0.00983 0.49974 1.00000
  B2 B 0.00983 0.74163 0.99974 1.00000
  As1 As 0.72960 0.38089 0.24351 1.00000
  As2 As 0.01934 0.87505 0.25521 1.00000
  As3 As 0.38089 0.72960 0.74351 1.00000
  As4 As 0.87505 0.01934 0.75521 1.00000
  O1 O 0.55613 0.50311 0.32505 1.00000
  O2 O 0.66713 0.26764 0.13721 1.00000
  O3 O 0.07823 0.66514 0.37482 1.00000
  O4 O 0.20395 0.07039 0.15668 1.00000
  O5 O 0.26764 0.66713 0.63721 1.00000
  O6 O 0.66514 0.07823 0.87482 1.00000
  O7 O 0.07039 0.20395 0.65668 1.00000
  O8 O 0.50311 0.55613 0.82505 1.00000
  O9 O 0.80254 0.22602 0.40622 1.00000
  O10 O 0.96868 0.52519 0.10082 1.00000
  O11 O 0.78285 0.90591 0.38428 1.00000
  O12 O 0.93369 0.85422 0.10611 1.00000
  O13 O 0.52519 0.96868 0.60082 1.00000
  O14 O 0.90591 0.78285 0.88428 1.00000
  O15 O 0.85422 0.93369 0.60611 1.00000
  O16 O 0.22602 0.80254 0.90622 1.00000

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