Gd2Cu(GeO4)2

Alexandria ALEX

Alex-ID: agm005240458 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Gd2Cu(GeO4)2

Alex-ID

agm005240458

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

331.78

Å³

晶胞参数 a

9.0313

晶胞参数 b

9.0313

晶胞参数 c

5.1972

α 角

74.26

β 角

74.26

γ 角

114.96

组成

元素组成（原子分数）

组成信息

化学式

Gd2Cu(GeO4)2

4.00 · 15.4%

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0100

eV/atom

形成能

-2.6748

eV/atom

校正后总能量

-231.9896

原始总能量

-220.7530

电子结构

间接带隙

0.5515

直接带隙

0.6635

费米能级态密度

-0.2256

总磁矩

29.9992

μB

其他信息

原型 ID

AB2C2D8_22_spg8

分解产物

CuO Gd2Ge2O7

计算时间

2023-05-10 20:21:26.006883

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: agm005240458).

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 agm005240458
data_agm005240458
_cell_length_a     9.03133
_cell_length_b     9.03133
_cell_length_c     5.19723
_cell_angle_alpha  74.25701
_cell_angle_beta   74.25701
_cell_angle_gamma  114.96077
_cell_volume       331.77782
_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
  Gd1 Gd 0.30709 0.54795 0.78949 1.00000
  Gd2 Gd 0.54795 0.30709 0.78949 1.00000
  Gd3 Gd 0.04620 0.80458 0.32825 1.00000
  Gd4 Gd 0.80458 0.04620 0.32825 1.00000
  Cu1 Cu 0.92299 0.33630 0.63142 1.00000
  Cu2 Cu 0.33630 0.92299 0.63142 1.00000
  Ge1 Ge 0.15299 0.15299 0.63972 1.00000
  Ge2 Ge 0.89304 0.47099 0.07877 1.00000
  Ge3 Ge 0.47099 0.89304 0.07877 1.00000
  Ge4 Ge 0.66498 0.66498 0.02001 1.00000
  O1 O 0.09736 0.63206 0.06779 1.00000
  O2 O 0.63206 0.09736 0.06779 1.00000
  O3 O 0.04719 0.23437 0.44492 1.00000
  O4 O 0.23437 0.04719 0.44492 1.00000
  O5 O 0.49409 0.49409 0.97797 1.00000
  O6 O 0.75457 0.27261 0.43950 1.00000
  O7 O 0.27261 0.75457 0.43950 1.00000
  O8 O 0.75454 0.57069 0.24200 1.00000
  O9 O 0.57069 0.75454 0.24200 1.00000
  O10 O 0.33342 0.33342 0.65390 1.00000
  O11 O 0.83065 0.83065 0.65365 1.00000
  O12 O 0.84359 0.49952 0.75657 1.00000
  O13 O 0.49952 0.84359 0.75657 1.00000
  O14 O 0.99719 0.99719 0.02159 1.00000
  O15 O 0.00660 0.34884 0.93028 1.00000
  O16 O 0.34884 0.00660 0.93028 1.00000

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