CsNaMg2Ge4(O5F)2

Alexandria ALEX

Alex-ID: agm010287779 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

CsNaMg2Ge4(O5F)2

Alex-ID

agm010287779

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

301.75

Å³

晶胞参数 a

5.5450

晶胞参数 b

5.5450

晶胞参数 c

11.4700

α 角

84.59

β 角

84.59

γ 角

119.43

组成

元素组成（原子分数）

组成信息

化学式

CsNaMg2Ge4(O5F)2

1.00 · 5.0%

2.00 · 10.0%

4.00 · 20.0%

10.00 · 50.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.5652

eV/atom

校正后总能量

-127.5612

原始总能量

-120.5383

电子结构

间接带隙

3.4106

直接带隙

3.4109

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D2E4F10_0_spg12

分解产物

CsNaMg2Ge4(O5F)2

计算时间

2024-07-22 08:18:55.010202

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: agm010287779).

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 agm010287779
data_agm010287779
_cell_length_a     5.54504
_cell_length_b     5.54504
_cell_length_c     11.47000
_cell_angle_alpha  84.59341
_cell_angle_beta   84.59341
_cell_angle_gamma  119.43232
_cell_volume       301.74726
_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 0.50000 0.50000 0.00000 1.00000
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.33626 0.66374 0.50000 1.00000
  Mg2 Mg 0.66374 0.33626 0.50000 1.00000
  Ge1 Ge 0.73997 0.08153 0.24585 1.00000
  Ge2 Ge 0.91847 0.26003 0.75415 1.00000
  Ge3 Ge 0.08153 0.73997 0.24585 1.00000
  Ge4 Ge 0.26003 0.91847 0.75415 1.00000
  O1 O 0.03622 0.66774 0.39878 1.00000
  O2 O 0.97256 0.97256 0.18505 1.00000
  O3 O 0.43959 0.90682 0.17447 1.00000
  O4 O 0.56041 0.09318 0.82553 1.00000
  O5 O 0.96378 0.33226 0.60122 1.00000
  O6 O 0.02744 0.02744 0.81495 1.00000
  O7 O 0.66774 0.03622 0.39878 1.00000
  O8 O 0.09318 0.56041 0.82553 1.00000
  O9 O 0.33226 0.96378 0.60122 1.00000
  O10 O 0.90682 0.43959 0.17447 1.00000
  F1 F 0.59562 0.59562 0.59438 1.00000
  F2 F 0.40438 0.40438 0.40562 1.00000

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