K2Be2Te3

Alexandria ALEX

Alex-ID: agm005560004 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

K2Be2Te3

Alex-ID

agm005560004

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

838.08

Å³

晶胞参数 a

7.1686

晶胞参数 b

11.4669

晶胞参数 c

11.4669

α 角

80.21

β 角

70.74

γ 角

70.74

组成

元素组成（原子分数）

组成信息

化学式

K2Be2Te3

8.00 · 28.6%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.0630

eV/atom

形成能

-0.6160

eV/atom

校正后总能量

-93.5765

原始总能量

-93.5765

电子结构

间接带隙

2.0482

直接带隙

2.0482

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C3_45_spg15

分解产物

K2BeTe2 BeTe

计算时间

2023-06-03 16:24:56.370325

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: agm005560004).

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 agm005560004
data_agm005560004
_cell_length_a     7.16860
_cell_length_b     11.46695
_cell_length_c     11.46695
_cell_angle_alpha  80.20927
_cell_angle_beta   70.74254
_cell_angle_gamma  70.74253
_cell_volume       838.08367
_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 0.87041 0.01483 0.18992 1.00000
  K2 K 0.37041 0.18992 0.01483 1.00000
  K3 K 0.75000 0.29337 0.70663 1.00000
  K4 K 0.75000 0.56657 0.43343 1.00000
  K5 K 0.25000 0.43343 0.56657 1.00000
  K6 K 0.25000 0.70663 0.29337 1.00000
  K7 K 0.62959 0.81008 0.98517 1.00000
  K8 K 0.12959 0.98517 0.81008 1.00000
  Be1 Be 0.65943 0.34580 0.19404 1.00000
  Be2 Be 0.62244 0.07737 0.52492 1.00000
  Be3 Be 0.15943 0.19404 0.34580 1.00000
  Be4 Be 0.12244 0.52492 0.07737 1.00000
  Be5 Be 0.87756 0.47508 0.92263 1.00000
  Be6 Be 0.84057 0.80596 0.65420 1.00000
  Be7 Be 0.37756 0.92263 0.47508 1.00000
  Be8 Be 0.34057 0.65420 0.80596 1.00000
  Te1 Te 0.77080 0.24654 0.39130 1.00000
  Te2 Te 0.74780 0.54172 0.14173 1.00000
  Te3 Te 0.27080 0.39130 0.24654 1.00000
  Te4 Te 0.24780 0.14173 0.54172 1.00000
  Te5 Te 0.84889 0.26119 0.98574 1.00000
  Te6 Te 0.15111 0.73881 0.01426 1.00000
  Te7 Te 0.75220 0.85827 0.45828 1.00000
  Te8 Te 0.72920 0.60870 0.75346 1.00000
  Te9 Te 0.34889 0.98574 0.26119 1.00000
  Te10 Te 0.25220 0.45828 0.85827 1.00000
  Te11 Te 0.22920 0.75346 0.60870 1.00000
  Te12 Te 0.65111 0.01426 0.73881 1.00000

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