K2GePbCO7

Alexandria ALEX

Alex-ID: agm010900529 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

K2GePbCO7

Alex-ID

agm010900529

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

422.60

Å³

晶胞参数 a

5.7765

晶胞参数 b

7.1592

晶胞参数 c

10.2224

α 角

90.00

β 角

91.49

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2GePbCO7

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0175

eV/atom

形成能

-1.9128

eV/atom

校正后总能量

-154.8292

原始总能量

-144.9971

电子结构

间接带隙

1.0689

直接带隙

1.0748

费米能级态密度

-0.0883

总磁矩

0.1182

μB

其他信息

原型 ID

ABCD2E7_8_spg11

分解产物

PbO2 K2Ge3PbO9 K3(CO3)2 PbCO3 K2CO3

计算时间

2025-01-22 09:11:40

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: agm010900529).

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 agm010900529
data_agm010900529
_cell_length_a     5.77645
_cell_length_b     7.15921
_cell_length_c     10.22236
_cell_angle_alpha  90.00000
_cell_angle_beta   91.49086
_cell_angle_gamma  90.00000
_cell_volume       422.60058
_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 0.24807 0.01792 0.71508 1.00000
  K2 K 0.24807 0.48208 0.71508 1.00000
  K3 K 0.75193 0.51792 0.28492 1.00000
  K4 K 0.75193 0.98208 0.28492 1.00000
  Ge1 Ge 0.78296 0.25000 0.93189 1.00000
  Ge2 Ge 0.21704 0.75000 0.06811 1.00000
  Pb1 Pb 0.70635 0.75000 0.87081 1.00000
  Pb2 Pb 0.29365 0.25000 0.12919 1.00000
  C1 C 0.75999 0.75000 0.60373 1.00000
  C2 C 0.24001 0.25000 0.39627 1.00000
  O1 O 0.20158 0.25000 0.51672 1.00000
  O2 O 0.55255 0.75000 0.65311 1.00000
  O3 O 0.93499 0.75000 0.69225 1.00000
  O4 O 0.69530 0.05365 0.83681 1.00000
  O5 O 0.69530 0.44635 0.83681 1.00000
  O6 O 0.33747 0.75000 0.90974 1.00000
  O7 O 0.09514 0.25000 0.94681 1.00000
  O8 O 0.90486 0.75000 0.05319 1.00000
  O9 O 0.66253 0.25000 0.09026 1.00000
  O10 O 0.30470 0.55365 0.16319 1.00000
  O11 O 0.30470 0.94635 0.16319 1.00000
  O12 O 0.06501 0.25000 0.30775 1.00000
  O13 O 0.44745 0.25000 0.34689 1.00000
  O14 O 0.79842 0.75000 0.48328 1.00000

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