GeH3F8

Alexandria ALEX

Alex-ID: agm005963378 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

GeH3F8

Alex-ID

agm005963378

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

349.39

Å³

晶胞参数 a

14.1888

晶胞参数 b

7.0569

晶胞参数 c

4.5309

α 角

129.63

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

GeH3F8

2.00 · 8.3%

6.00 · 25.0%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0636

eV/atom

形成能

-2.0267

eV/atom

校正后总能量

-100.0427

原始总能量

-100.0427

电子结构

间接带隙

0.0217

直接带隙

0.0532

费米能级态密度

14.1204

总磁矩

2.0533

μB

其他信息

原型 ID

AB3C8_231_spg4

分解产物

HF8 GeF4 HF

计算时间

2023-07-10 17:06:31.100341

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: agm005963378).

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 agm005963378
data_agm005963378
_cell_length_a     14.18882
_cell_length_b     7.05687
_cell_length_c     4.53095
_cell_angle_alpha  129.63449
_cell_angle_beta   89.99989
_cell_angle_gamma  89.99970
_cell_volume       349.39061
_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 0.10604 0.36736 0.75547 1.00000
  Ge2 Ge 0.60604 0.63264 0.24453 1.00000
  H1 H 0.68328 0.80500 0.90281 1.00000
  H2 H 0.84787 0.15407 0.46091 1.00000
  H3 H 0.78214 0.34619 0.99961 1.00000
  H4 H 0.18328 0.19500 0.09719 1.00000
  H5 H 0.34788 0.84593 0.53908 1.00000
  H6 H 0.28214 0.65381 0.00040 1.00000
  F1 F 0.03234 0.12495 0.63746 1.00000
  F2 F 0.06156 0.59488 0.23987 1.00000
  F3 F 0.01762 0.42479 0.52760 1.00000
  F4 F 0.53233 0.87505 0.36253 1.00000
  F5 F 0.56156 0.40512 0.76013 1.00000
  F6 F 0.51762 0.57521 0.47241 1.00000
  F7 F 0.68532 0.40665 0.17433 1.00000
  F8 F 0.66603 0.86760 0.74453 1.00000
  F9 F 0.70110 0.72836 0.07698 1.00000
  F10 F 0.18532 0.59335 0.82569 1.00000
  F11 F 0.16604 0.13240 0.25547 1.00000
  F12 F 0.20110 0.27164 0.92302 1.00000
  F13 F 0.84481 0.31318 0.88527 1.00000
  F14 F 0.34481 0.68681 0.11473 1.00000
  F15 F 0.84490 0.05461 0.18078 1.00000
  F16 F 0.34491 0.94540 0.81921 1.00000

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