KCd3InGe3(HO6)2

Alexandria ALEX

Alex-ID: agm006282977 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

KCd3InGe3(HO6)2

Alex-ID

agm006282977

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

329.22

Å³

晶胞参数 a

5.8186

晶胞参数 b

5.8195

晶胞参数 c

11.3969

α 角

85.14

β 角

99.89

γ 角

120.01

组成

元素组成（原子分数）

组成信息

化学式

KCd3InGe3(HO6)2

1.00 · 4.5%

3.00 · 13.6%

1.00 · 4.5%

3.00 · 13.6%

2.00 · 9.1%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0496

eV/atom

形成能

-1.8116

eV/atom

校正后总能量

-126.3269

原始总能量

-117.8994

电子结构

间接带隙

1.1929

直接带隙

1.1934

费米能级态密度

-0.0049

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D3E3F12_0_spg1

分解产物

CdIn2O4 Cd2GeO4 KCdGeHO4 In(HO)3 K4Ge9O20

计算时间

2024-12-27 21:01:05

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: agm006282977).

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 agm006282977
data_agm006282977
_cell_length_a     5.81863
_cell_length_b     5.81950
_cell_length_c     11.39686
_cell_angle_alpha  85.14373
_cell_angle_beta   99.89072
_cell_angle_gamma  120.00754
_cell_volume       329.21969
_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 0.99891 0.00082 0.98439 1.00000
  Cd1 Cd 0.83844 0.66401 0.50604 1.00000
  Cd2 Cd 0.17013 0.34084 0.50274 1.00000
  Cd3 Cd 0.49295 0.99613 0.50287 1.00000
  In1 In 0.59685 0.33471 0.78160 1.00000
  Ge1 Ge 0.26462 0.66719 0.78387 1.00000
  Ge2 Ge 0.41021 0.66999 0.22647 1.00000
  Ge3 Ge 0.74542 0.33576 0.22718 1.00000
  H1 H 0.88864 0.00645 0.68840 1.00000
  H2 H 0.08337 0.96710 0.30674 1.00000
  O1 O 0.86526 0.00351 0.60172 1.00000
  O2 O 0.12151 0.99139 0.39250 1.00000
  O3 O 0.55506 0.96834 0.83836 1.00000
  O4 O 0.54051 0.00339 0.16365 1.00000
  O5 O 0.53301 0.33501 0.59867 1.00000
  O6 O 0.20924 0.66576 0.62342 1.00000
  O7 O 0.45929 0.67107 0.38110 1.00000
  O8 O 0.79855 0.33398 0.38170 1.00000
  O9 O 0.31372 0.39756 0.84028 1.00000
  O10 O 0.98335 0.63776 0.83962 1.00000
  O11 O 0.57499 0.52042 0.16560 1.00000
  O12 O 0.05596 0.48881 0.16308 1.00000

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