K4Ba2InBi4

Alexandria ALEX

Alex-ID: agm020176201 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

K4Ba2InBi4

Alex-ID

agm020176201

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

972.85

Å³

晶胞参数 a

8.4190

晶胞参数 b

11.5434

晶胞参数 c

11.5468

α 角

119.77

β 角

91.45

γ 角

91.42

组成

元素组成（原子分数）

组成信息

化学式

K4Ba2InBi4

8.00 · 36.4%

4.00 · 18.2%

2.00 · 9.1%

8.00 · 36.4%

能量与稳定性

凸包上方能量

0.0254

eV/atom

形成能

-0.5322

eV/atom

校正后总能量

-64.8041

原始总能量

-64.8041

电子结构

间接带隙

0.0000

直接带隙

0.0010

费米能级态密度

21.5029

总磁矩

0.0002

μB

其他信息

原型 ID

AB2C4D4_82_spg1

分解产物

K3InBi2 K3Ba3InBi4 K3Bi KBi

计算时间

2024-12-28 02:57:31

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: agm020176201).

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 agm020176201
data_agm020176201
_cell_length_a     8.41902
_cell_length_b     11.54344
_cell_length_c     11.54675
_cell_angle_alpha  119.77087
_cell_angle_beta   91.45192
_cell_angle_gamma  91.41586
_cell_volume       972.84786
_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 0.37780 0.51724 0.03939 1.00000
  K2 K 0.87756 0.03918 0.51717 1.00000
  K3 K 0.15063 0.13763 0.28259 1.00000
  K4 K 0.21042 0.71594 0.86497 1.00000
  K5 K 0.18014 0.15257 0.85492 1.00000
  K6 K 0.71067 0.86524 0.71646 1.00000
  K7 K 0.65086 0.28278 0.13772 1.00000
  K8 K 0.67964 0.85475 0.15258 1.00000
  Ba1 Ba 0.37855 0.96245 0.48038 1.00000
  Ba2 Ba 0.37211 0.51270 0.48050 1.00000
  Ba3 Ba 0.87882 0.48029 0.96224 1.00000
  Ba4 Ba 0.87201 0.48056 0.51268 1.00000
  In1 In 0.50973 0.33767 0.66954 1.00000
  In2 In 0.00974 0.66967 0.33762 1.00000
  Bi1 Bi 0.13136 0.80405 0.61978 1.00000
  Bi2 Bi 0.08679 0.38064 0.19213 1.00000
  Bi3 Bi 0.10805 0.80157 0.18768 1.00000
  Bi4 Bi 0.58677 0.19214 0.38059 1.00000
  Bi5 Bi 0.63136 0.61980 0.80402 1.00000
  Bi6 Bi 0.60826 0.18780 0.80161 1.00000
  Bi7 Bi 0.14872 0.34294 0.66162 1.00000
  Bi8 Bi 0.64874 0.66196 0.34337 1.00000

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