KCaTbZn(GeO3)4

Alexandria ALEX

Alex-ID: agm010459587 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

KCaTbZn(GeO3)4

Alex-ID

agm010459587

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

273.51

Å³

晶胞参数 a

7.1115

晶胞参数 b

7.1115

晶胞参数 c

5.6305

α 角

78.78

β 角

78.78

γ 角

84.62

组成

元素组成（原子分数）

组成信息

化学式

KCaTbZn(GeO3)4

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0317

eV/atom

形成能

-2.4983

eV/atom

校正后总能量

-136.9486

原始总能量

-128.5211

电子结构

间接带隙

2.8665

直接带隙

2.9931

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

ABCDE4F12_1_spg5

分解产物

K2Zn(GeO3)2 CaGeO3 K4Ge9O20 Zn2GeO4 Tb2Ge2O7

计算时间

2024-04-22 23:26:53.724411

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: agm010459587).

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 agm010459587
data_agm010459587
_cell_length_a     7.11154
_cell_length_b     7.11154
_cell_length_c     5.63051
_cell_angle_alpha  78.77855
_cell_angle_beta   78.77855
_cell_angle_gamma  84.61741
_cell_volume       273.51045
_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 0.31798 0.68202 0.50000 1.00000
  Ca1 Ca 0.69200 0.30800 0.00000 1.00000
  Tb1 Tb 0.09574 0.90426 0.00000 1.00000
  Zn1 Zn 0.89162 0.10838 0.50000 1.00000
  Ge1 Ge 0.80801 0.61728 0.48214 1.00000
  Ge2 Ge 0.38272 0.19199 0.51786 1.00000
  Ge3 Ge 0.19201 0.37283 0.02701 1.00000
  Ge4 Ge 0.62717 0.80799 0.97299 1.00000
  O1 O 0.68101 0.62073 0.22894 1.00000
  O2 O 0.37927 0.31899 0.77106 1.00000
  O3 O 0.34651 0.37069 0.24626 1.00000
  O4 O 0.62931 0.65349 0.75374 1.00000
  O5 O 0.88325 0.38056 0.59070 1.00000
  O6 O 0.61944 0.11675 0.40930 1.00000
  O7 O 0.10070 0.60518 0.94952 1.00000
  O8 O 0.39482 0.89930 0.05048 1.00000
  O9 O 0.95854 0.80911 0.40269 1.00000
  O10 O 0.19089 0.04146 0.59731 1.00000
  O11 O 0.01309 0.20408 0.11921 1.00000
  O12 O 0.79592 0.98691 0.88079 1.00000

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