GeH8(NF3)2

Alexandria ALEX

Alex-ID: agm006705185 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式

GeH8(NF3)2

Alex-ID

agm006705185

元素数

位点数

空间群

P6_3mc (#186)

晶系

hexagonal

体积

295.93

Å³

晶胞参数 a

5.9796

晶胞参数 b

5.9796

晶胞参数 c

9.5569

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

GeH8(NF3)2

2.00 · 5.9%

16.00 · 47.1%

4.00 · 11.8%

12.00 · 35.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.6846

eV/atom

校正后总能量

-167.2018

原始总能量

-167.2018

电子结构

间接带隙

5.6640

直接带隙

5.6640

费米能级态密度

0.0000

总磁矩

-0.0010

μB

其他信息

原型 ID

AB2C6D8_1_spg186

分解产物

GeH8(NF3)2

计算时间

2025-01-26 03:04:48

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: agm006705185).

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 agm006705185
data_agm006705185
_cell_length_a     5.97959
_cell_length_b     5.97959
_cell_length_c     9.55694
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       295.93284
_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
  Ge1 Ge 0.66667 0.33333 0.24210 1.00000
  Ge2 Ge 0.33333 0.66667 0.74210 1.00000
  H1 H 0.14634 0.57317 0.40486 1.00000
  H2 H 0.42683 0.57317 0.40486 1.00000
  H3 H 0.42683 0.85366 0.40486 1.00000
  H4 H 0.85366 0.42683 0.90486 1.00000
  H5 H 0.57317 0.42683 0.90486 1.00000
  H6 H 0.57317 0.14634 0.90486 1.00000
  H7 H 0.90606 0.09394 0.55655 1.00000
  H8 H 0.90606 0.81212 0.55655 1.00000
  H9 H 0.18788 0.09394 0.55655 1.00000
  H10 H 0.09394 0.90606 0.05655 1.00000
  H11 H 0.09394 0.18788 0.05655 1.00000
  H12 H 0.81212 0.90606 0.05655 1.00000
  H13 H 0.33333 0.66667 0.26081 1.00000
  H14 H 0.66667 0.33333 0.76081 1.00000
  H15 H 0.00000 0.00000 0.69976 1.00000
  H16 H 0.00000 0.00000 0.19976 1.00000
  N1 N 0.33333 0.66667 0.36840 1.00000
  N2 N 0.66667 0.33333 0.86840 1.00000
  N3 N 0.00000 0.00000 0.59211 1.00000
  N4 N 0.00000 0.00000 0.09211 1.00000
  F1 F 0.52170 0.47830 0.13153 1.00000
  F2 F 0.52170 0.04341 0.13153 1.00000
  F3 F 0.95659 0.47830 0.13153 1.00000
  F4 F 0.47830 0.52170 0.63153 1.00000
  F5 F 0.47830 0.95659 0.63153 1.00000
  F6 F 0.04341 0.52170 0.63153 1.00000
  F7 F 0.37558 0.18779 0.35282 1.00000
  F8 F 0.81221 0.18779 0.35282 1.00000
  F9 F 0.81221 0.62442 0.35282 1.00000
  F10 F 0.62442 0.81221 0.85282 1.00000
  F11 F 0.18779 0.81221 0.85282 1.00000
  F12 F 0.18779 0.37558 0.85282 1.00000

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