Ce2GeF11

Alexandria ALEX

Alex-ID: agm020036748 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Ce2GeF11

Alex-ID

agm020036748

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

439.01

Å³

晶胞参数 a

8.1383

晶胞参数 b

8.1383

晶胞参数 c

9.1166

α 角

59.78

β 角

59.78

γ 角

64.95

组成

元素组成（原子分数）

组成信息

化学式

Ce2GeF11

4.00 · 14.3%

2.00 · 7.1%

22.00 · 78.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.7199

eV/atom

校正后总能量

-168.3785

原始总能量

-168.3785

电子结构

间接带隙

0.0000

直接带隙

0.0022

费米能级态密度

13.4910

总磁矩

2.0614

μB

其他信息

原型 ID

AB2C11_33_spg15

分解产物

Ce2GeF11

计算时间

2024-11-09 19:04:07.630486

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: agm020036748).

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 agm020036748
data_agm020036748
_cell_length_a     8.13831
_cell_length_b     8.13831
_cell_length_c     9.11663
_cell_angle_alpha  59.78234
_cell_angle_beta   59.78234
_cell_angle_gamma  64.94647
_cell_volume       439.00559
_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
  Ce1 Ce 0.15483 0.24754 0.28490 1.00000
  Ce2 Ce 0.84517 0.75246 0.71510 1.00000
  Ce3 Ce 0.24754 0.15483 0.78490 1.00000
  Ce4 Ce 0.75246 0.84517 0.21510 1.00000
  Ge1 Ge 0.61003 0.38997 0.25000 1.00000
  Ge2 Ge 0.38997 0.61003 0.75000 1.00000
  F1 F 0.83956 0.31626 0.28197 1.00000
  F2 F 0.16044 0.68374 0.71803 1.00000
  F3 F 0.82948 0.81360 0.45383 1.00000
  F4 F 0.18640 0.17052 0.04617 1.00000
  F5 F 0.17052 0.18640 0.54617 1.00000
  F6 F 0.81360 0.82948 0.95383 1.00000
  F7 F 0.68374 0.16044 0.21803 1.00000
  F8 F 0.31626 0.83956 0.78197 1.00000
  F9 F 0.00000 0.00000 0.50000 1.00000
  F10 F 0.00000 0.00000 0.00000 1.00000
  F11 F 0.95863 0.55731 0.29081 1.00000
  F12 F 0.04137 0.44269 0.70919 1.00000
  F13 F 0.55731 0.95863 0.79081 1.00000
  F14 F 0.44269 0.04137 0.20919 1.00000
  F15 F 0.25922 0.49626 0.99514 1.00000
  F16 F 0.74078 0.50374 0.00486 1.00000
  F17 F 0.61615 0.55397 0.77443 1.00000
  F18 F 0.44603 0.38385 0.72557 1.00000
  F19 F 0.38385 0.44603 0.22557 1.00000
  F20 F 0.55397 0.61615 0.27443 1.00000
  F21 F 0.50374 0.74078 0.50486 1.00000
  F22 F 0.49626 0.25922 0.49514 1.00000

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