KBiTe2

Alexandria ALEX

Alex-ID: agm071243947 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

KBiTe2

Alex-ID

agm071243947

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

628.25

Å³

晶胞参数 a

4.5419

晶胞参数 b

6.8718

晶胞参数 c

20.1288

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

KBiTe2

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0387

eV/atom

形成能

-0.5861

eV/atom

校正后总能量

-54.4431

原始总能量

-54.4431

电子结构

间接带隙

1.2446

直接带隙

1.4032

费米能级态密度

-0.0046

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2_70_spg62

分解产物

KBiTe2

计算时间

2024-11-10 05:55:07.042927

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: agm071243947).

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 agm071243947
data_agm071243947
_cell_length_a     4.54190
_cell_length_b     6.87184
_cell_length_c     20.12885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       628.24599
_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 0.25035 0.49284 0.56135 1.00000
  K2 K 0.75035 0.00716 0.43865 1.00000
  K3 K 0.24965 0.50716 0.06135 1.00000
  K4 K 0.74965 0.99284 0.93865 1.00000
  Bi1 Bi 0.75026 0.98238 0.18517 1.00000
  Bi2 Bi 0.25026 0.51762 0.81483 1.00000
  Bi3 Bi 0.74974 0.01762 0.68517 1.00000
  Bi4 Bi 0.24974 0.48238 0.31483 1.00000
  Te1 Te 0.74959 0.55056 0.20069 1.00000
  Te2 Te 0.24959 0.94944 0.79931 1.00000
  Te3 Te 0.75041 0.44944 0.70069 1.00000
  Te4 Te 0.25041 0.05056 0.29931 1.00000
  Te5 Te 0.75024 0.49349 0.91955 1.00000
  Te6 Te 0.25024 0.00651 0.08045 1.00000
  Te7 Te 0.24976 0.99349 0.58045 1.00000
  Te8 Te 0.74976 0.50651 0.41955 1.00000

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