K2TiGeCO7

Alexandria ALEX

Alex-ID: agm010909337 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

K2TiGeCO7

Alex-ID

agm010909337

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

392.78

Å³

晶胞参数 a

6.9066

晶胞参数 b

5.7326

晶胞参数 c

9.9276

α 角

87.80

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

K2TiGeCO7

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0113

eV/atom

形成能

-2.4552

eV/atom

校正后总能量

-176.2207

原始总能量

-166.3886

电子结构

间接带隙

2.9280

直接带隙

2.9788

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2E7_8_spg11

分解产物

K2CO3 K4Ge9O20 TiO2 CO2

计算时间

2024-05-09 12:50:23.754922

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: agm010909337).

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

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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 agm010909337
data_agm010909337
_cell_length_a     6.90665
_cell_length_b     5.73259
_cell_length_c     9.92765
_cell_angle_alpha  87.79804
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       392.77532
_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 0.48315 0.74652 0.22331 1.00000
  K2 K 0.01685 0.74652 0.22331 1.00000
  K3 K 0.51685 0.25348 0.77669 1.00000
  K4 K 0.98315 0.25348 0.77669 1.00000
  Ti1 Ti 0.75000 0.28850 0.36412 1.00000
  Ti2 Ti 0.25000 0.71150 0.63588 1.00000
  Ge1 Ge 0.25000 0.22648 0.43484 1.00000
  Ge2 Ge 0.75000 0.77352 0.56516 1.00000
  C1 C 0.75000 0.23365 0.10791 1.00000
  C2 C 0.25000 0.76635 0.89209 1.00000
  O1 O 0.25000 0.80134 0.01598 1.00000
  O2 O 0.75000 0.19866 0.98402 1.00000
  O3 O 0.75000 0.44019 0.16053 1.00000
  O4 O 0.25000 0.55981 0.83947 1.00000
  O5 O 0.75000 0.06255 0.20155 1.00000
  O6 O 0.25000 0.93745 0.79845 1.00000
  O7 O 0.75000 0.59953 0.42007 1.00000
  O8 O 0.25000 0.40047 0.57993 1.00000
  O9 O 0.25000 0.92204 0.48773 1.00000
  O10 O 0.75000 0.07796 0.51227 1.00000
  O11 O 0.03725 0.28368 0.34238 1.00000
  O12 O 0.46275 0.28368 0.34238 1.00000
  O13 O 0.53725 0.71632 0.65762 1.00000
  O14 O 0.96275 0.71632 0.65762 1.00000

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