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Ca2HgH9

Alexandria ALEX

Alex-ID: agm101367129 · 空间群: Cm (#8)

基础信息

化学式
Ca2HgH9
Alex-ID
agm101367129
元素数
3
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
130.60
ų
晶胞参数 a
3.6528
Å
晶胞参数 b
5.7856
Å
晶胞参数 c
6.8356
Å
α 角
115.07
°
β 角
88.61
°
γ 角
93.61
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2HgH9
Ca
2.00 · 16.7%
Hg
1.00 · 8.3%
H
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.2454
eV/atom
形成能
-0.1202
eV/atom
校正后总能量
-34.9651
eV
原始总能量
-34.9651
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
1.2856
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C9_496_spg38

分解产物

CaH10 HgH4 CaH2

计算时间

2025-05-28 04:21:54

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: agm101367129).

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 agm101367129
data_agm101367129
_cell_length_a     3.65281
_cell_length_b     5.78562
_cell_length_c     6.83563
_cell_angle_alpha  115.06588
_cell_angle_beta   88.60720
_cell_angle_gamma  93.60968
_cell_volume       130.59721
_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
  Ca1 Ca 0.01018 0.78438 0.37578 1.00000
  Ca2 Ca 0.01019 0.40912 0.62477 1.00000
  Hg1 Hg 0.86543 0.02841 0.99943 1.00000
  H1 H 0.52357 0.60874 0.53022 1.00000
  H2 H 0.00100 0.07884 0.74448 1.00000
  H3 H 0.07718 0.73497 0.00015 1.00000
  H4 H 0.49747 0.62008 0.14466 1.00000
  H5 H 0.52381 0.07843 0.46941 1.00000
  H6 H 0.50054 0.47686 0.85546 1.00000
  H7 H 0.49705 0.32816 0.80909 1.00000
  H8 H 0.99823 0.33399 0.25539 1.00000
  H9 H 0.49536 0.51803 0.19118 1.00000
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