Cs2Hf(GeO3)3

Alexandria ALEX

Alex-ID: agm044274591 · 空间群: P6_3/m (#176)

Alexandria Database API

基础信息

化学式

Cs2Hf(GeO3)3

Alex-ID

agm044274591

元素数

位点数

空间群

P6_3/m (#176)

晶系

hexagonal

体积

518.08

Å³

晶胞参数 a

7.4583

晶胞参数 b

7.4583

晶胞参数 c

10.7545

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Cs2Hf(GeO3)3

4.00 · 13.3%

2.00 · 6.7%

6.00 · 20.0%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0060

eV/atom

形成能

-2.5837

eV/atom

校正后总能量

-217.7943

原始总能量

-205.1530

电子结构

间接带隙

3.5636

直接带隙

3.7124

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D9_23_spg176

分解产物

Cs2Hf(GeO3)3

计算时间

2024-09-30 05:54:30.647645

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: agm044274591).

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 agm044274591
data_agm044274591
_cell_length_a     7.45827
_cell_length_b     7.45827
_cell_length_c     10.75449
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       518.08011
_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
  Cs1 Cs 0.66667 0.33333 0.93945 1.00000
  Cs2 Cs 0.66667 0.33333 0.56055 1.00000
  Cs3 Cs 0.33333 0.66667 0.43945 1.00000
  Cs4 Cs 0.33333 0.66667 0.06055 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.37743 0.23455 0.25000 1.00000
  Ge2 Ge 0.76545 0.14288 0.25000 1.00000
  Ge3 Ge 0.85712 0.62257 0.25000 1.00000
  Ge4 Ge 0.62257 0.76545 0.75000 1.00000
  Ge5 Ge 0.23455 0.85712 0.75000 1.00000
  Ge6 Ge 0.14288 0.37743 0.75000 1.00000
  O1 O 0.49546 0.07544 0.25000 1.00000
  O2 O 0.92456 0.42002 0.25000 1.00000
  O3 O 0.57998 0.50454 0.25000 1.00000
  O4 O 0.50454 0.92456 0.75000 1.00000
  O5 O 0.07544 0.57998 0.75000 1.00000
  O6 O 0.42002 0.49546 0.75000 1.00000
  O7 O 0.24738 0.20544 0.38918 1.00000
  O8 O 0.79456 0.04195 0.38918 1.00000
  O9 O 0.95805 0.75262 0.38918 1.00000
  O10 O 0.24738 0.20544 0.11082 1.00000
  O11 O 0.79456 0.04195 0.11082 1.00000
  O12 O 0.95805 0.75262 0.11082 1.00000
  O13 O 0.75262 0.79456 0.88918 1.00000
  O14 O 0.20544 0.95805 0.88918 1.00000
  O15 O 0.04195 0.24738 0.88918 1.00000
  O16 O 0.75262 0.79456 0.61082 1.00000
  O17 O 0.20544 0.95805 0.61082 1.00000
  O18 O 0.04195 0.24738 0.61082 1.00000

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