Hg2H2F7

Alexandria ALEX

Alex-ID: agm006299575 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Hg2H2F7

Alex-ID

agm006299575

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

359.17

Å³

晶胞参数 a

6.4747

晶胞参数 b

6.8315

晶胞参数 c

8.3641

α 角

90.24

β 角

95.52

γ 角

102.66

组成

元素组成（原子分数）

组成信息

化学式

Hg2H2F7

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0308

eV/atom

形成能

-1.6412

eV/atom

校正后总能量

-70.3961

原始总能量

-70.3961

电子结构

间接带隙

0.3380

直接带隙

0.3625

费米能级态密度

1.7898

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C7_1659_spg1

分解产物

HgF3 HgF2 HF

计算时间

2024-02-20 03:54:09

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: agm006299575).

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 agm006299575
data_agm006299575
_cell_length_a     6.47474
_cell_length_b     6.83149
_cell_length_c     8.36411
_cell_angle_alpha  90.24490
_cell_angle_beta   95.52150
_cell_angle_gamma  102.65685
_cell_volume       359.17480
_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
  Hg1 Hg 0.65467 0.36600 0.27178 1.00000
  Hg2 Hg 0.72278 0.43874 0.78105 1.00000
  Hg3 Hg 0.56579 0.87491 0.48352 1.00000
  Hg4 Hg 0.17361 0.29775 0.52949 1.00000
  H1 H 0.58445 0.84722 0.84715 1.00000
  H2 H 0.15967 0.42245 0.86128 1.00000
  H3 H 0.08525 0.88335 0.41056 1.00000
  H4 H 0.29324 0.72929 0.92598 1.00000
  F1 F 0.18545 0.81249 0.36487 1.00000
  F2 F 0.16196 0.27262 0.79821 1.00000
  F3 F 0.48515 0.13445 0.59165 1.00000
  F4 F 0.58800 0.43738 0.98998 1.00000
  F5 F 0.61484 0.06123 0.24738 1.00000
  F6 F 0.70777 0.84515 0.78085 1.00000
  F7 F 0.41577 0.85430 0.93246 1.00000
  F8 F 0.96928 0.39187 0.26269 1.00000
  F9 F 0.95706 0.00516 0.48136 1.00000
  F10 F 0.13114 0.56821 0.91509 1.00000
  F11 F 0.33775 0.32287 0.29662 1.00000
  F12 F 0.41385 0.57392 0.58591 1.00000
  F13 F 0.67612 0.66639 0.32056 1.00000
  F14 F 0.86639 0.44426 0.57155 1.00000

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