Cd3Fe(GeO4)2

Alexandria ALEX

Alex-ID: agm011663294 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Cd3Fe(GeO4)2

Alex-ID

agm011663294

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

387.98

Å³

晶胞参数 a

11.3685

晶胞参数 b

5.1995

晶胞参数 c

8.3822

α 角

51.54

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

Cd3Fe(GeO4)2

6.00 · 21.4%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0017

eV/atom

形成能

-1.8159

eV/atom

校正后总能量

-171.1124

原始总能量

-154.4098

电子结构

间接带隙

0.7856

直接带隙

0.7856

费米能级态密度

-0.1957

总磁矩

8.0041

μB

其他信息

原型 ID

AB2C3D8_819_spg14

分解产物

Cd2GeO4 Fe2GeO4

计算时间

2024-09-23 05:52:03.405216

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: agm011663294).

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 agm011663294
data_agm011663294
_cell_length_a     11.36848
_cell_length_b     5.19950
_cell_length_c     8.38225
_cell_angle_alpha  51.53964
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       387.97871
_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
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.77877 0.25205 0.74057 1.00000
  Cd4 Cd 0.27877 0.74795 0.75943 1.00000
  Cd5 Cd 0.22123 0.74795 0.25943 1.00000
  Cd6 Cd 0.72123 0.25205 0.24057 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.59265 0.69841 0.73369 1.00000
  Ge2 Ge 0.09265 0.30159 0.76631 1.00000
  Ge3 Ge 0.40735 0.30159 0.26631 1.00000
  Ge4 Ge 0.90735 0.69841 0.23369 1.00000
  O1 O 0.58932 0.04290 0.72860 1.00000
  O2 O 0.08932 0.95710 0.77140 1.00000
  O3 O 0.41068 0.95710 0.27140 1.00000
  O4 O 0.91068 0.04290 0.22860 1.00000
  O5 O 0.95028 0.45970 0.76550 1.00000
  O6 O 0.45028 0.54030 0.73450 1.00000
  O7 O 0.04972 0.54030 0.23450 1.00000
  O8 O 0.54972 0.45970 0.26550 1.00000
  O9 O 0.65827 0.74621 0.52238 1.00000
  O10 O 0.15827 0.25379 0.97762 1.00000
  O11 O 0.33903 0.66584 0.04875 1.00000
  O12 O 0.83903 0.33416 0.45125 1.00000
  O13 O 0.34173 0.25379 0.47762 1.00000
  O14 O 0.84173 0.74621 0.02238 1.00000
  O15 O 0.66097 0.33416 0.95125 1.00000
  O16 O 0.16097 0.66584 0.54875 1.00000

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