K3GeBiCO7

Alexandria ALEX

Alex-ID: agm010984343 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

K3GeBiCO7

Alex-ID

agm010984343

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

441.76

Å³

晶胞参数 a

7.5308

晶胞参数 b

5.6858

晶胞参数 c

10.3190

α 角

88.85

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

K3GeBiCO7

6.00 · 23.1%

2.00 · 7.7%

14.00 · 53.8%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.0602

eV/atom

校正后总能量

-165.0382

原始总能量

-155.2061

电子结构

间接带隙

3.4877

直接带隙

3.5206

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3E7_7_spg11

分解产物

K3GeBiCO7

计算时间

2024-07-20 20:44:35.700738

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: agm010984343).

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 agm010984343
data_agm010984343
_cell_length_a     7.53084
_cell_length_b     5.68583
_cell_length_c     10.31904
_cell_angle_alpha  88.85172
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       441.76292
_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 0.25000 0.23702 0.58157 1.00000
  K2 K 0.00708 0.74250 0.75149 1.00000
  K3 K 0.49292 0.74250 0.75149 1.00000
  K4 K 0.50708 0.25750 0.24851 1.00000
  K5 K 0.99292 0.25750 0.24851 1.00000
  K6 K 0.75000 0.76298 0.41843 1.00000
  Ge1 Ge 0.25000 0.28820 0.91454 1.00000
  Ge2 Ge 0.75000 0.71180 0.08546 1.00000
  Bi1 Bi 0.75000 0.22568 0.86715 1.00000
  Bi2 Bi 0.25000 0.77432 0.13285 1.00000
  C1 C 0.75000 0.25855 0.56962 1.00000
  C2 C 0.25000 0.74145 0.43038 1.00000
  O1 O 0.25000 0.74098 0.55609 1.00000
  O2 O 0.75000 0.05813 0.63494 1.00000
  O3 O 0.75000 0.45606 0.63188 1.00000
  O4 O 0.06015 0.21643 0.82091 1.00000
  O5 O 0.43985 0.21643 0.82091 1.00000
  O6 O 0.25000 0.60124 0.93590 1.00000
  O7 O 0.75000 0.84918 0.92682 1.00000
  O8 O 0.25000 0.15082 0.07318 1.00000
  O9 O 0.75000 0.39876 0.06410 1.00000
  O10 O 0.56015 0.78357 0.17909 1.00000
  O11 O 0.93985 0.78357 0.17909 1.00000
  O12 O 0.25000 0.54394 0.36812 1.00000
  O13 O 0.25000 0.94187 0.36506 1.00000
  O14 O 0.75000 0.25902 0.44391 1.00000

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