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YHg7H12

Alexandria ALEX

Alex-ID: agm091127693 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
YHg7H12
Alex-ID
agm091127693
元素数
3
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
315.74
ų
晶胞参数 a
7.8695
Å
晶胞参数 b
10.6660
Å
晶胞参数 c
6.4780
Å
α 角
114.12
°
β 角
93.32
°
γ 角
132.72
°

组成

元素组成（原子分数）
组成信息
化学式
YHg7H12
Y
1.00 · 5.0%
Hg
7.00 · 35.0%
H
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.3870
eV/atom
形成能
0.2042
eV/atom
校正后总能量
-43.7830
eV
原始总能量
-43.7830
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.1045
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C12_472_spg2

分解产物

HgH4 YH3 Hg

计算时间

2025-06-11 16:52:40

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: agm091127693).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm091127693
data_agm091127693
_cell_length_a     7.86947
_cell_length_b     10.66601
_cell_length_c     6.47802
_cell_angle_alpha  114.12010
_cell_angle_beta   93.32497
_cell_angle_gamma  132.72177
_cell_volume       315.74377
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.50000 0.00000 0.00000 1.00000
  Hg4 Hg 0.00000 0.50000 0.00000 1.00000
  Hg5 Hg 0.50000 0.50000 0.00000 1.00000
  Hg6 Hg 0.00000 0.50000 0.50000 1.00000
  Hg7 Hg 0.50000 0.00000 0.50000 1.00000
  H1 H 0.44343 0.29796 0.22725 1.00000
  H2 H 0.55657 0.70204 0.77275 1.00000
  H3 H 0.80066 0.94958 0.65368 1.00000
  H4 H 0.19934 0.05042 0.34632 1.00000
  H5 H 0.16077 0.44902 0.00814 1.00000
  H6 H 0.83923 0.55098 0.99186 1.00000
  H7 H 0.78156 0.93158 0.21814 1.00000
  H8 H 0.21844 0.06842 0.78186 1.00000
  H9 H 0.14184 0.28981 0.34530 1.00000
  H10 H 0.85816 0.71019 0.65470 1.00000
  H11 H 0.24112 0.93808 0.01987 1.00000
  H12 H 0.75888 0.06192 0.98013 1.00000
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