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GaHg(H4Os)2

Alexandria ALEX

Alex-ID: agm007473409 · 空间群: C2/m (#12)

基础信息

化学式
GaHg(H4Os)2
Alex-ID
agm007473409
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
146.74
ų
晶胞参数 a
4.4733
Å
晶胞参数 b
4.5333
Å
晶胞参数 c
8.7781
Å
α 角
89.55
°
β 角
104.84
°
γ 角
120.45
°

组成

元素组成(原子分数)
组成信息
化学式
GaHg(H4Os)2
Ga
1.00 · 8.3%
Hg
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1118
eV/atom
形成能
0.0522
eV/atom
校正后总能量
-51.1418
eV
原始总能量
-51.1418
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
0.8802
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_324_spg148

分解产物

H2 HgH4 Os Ga3Os

计算时间

2025-04-28 18:43:50

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: agm007473409).

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 agm007473409
data_agm007473409
_cell_length_a     4.47330
_cell_length_b     4.53328
_cell_length_c     8.77813
_cell_angle_alpha  89.55382
_cell_angle_beta   104.84202
_cell_angle_gamma  120.44762
_cell_volume       146.74174
_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
  Ga1 Ga 0.99998 0.99998 1.00000 1.00000
  Hg1 Hg 0.00034 0.50016 0.50008 1.00000
  H1 H 0.53341 0.48634 0.77610 1.00000
  H2 H 0.00464 0.50019 0.13755 1.00000
  H3 H 0.46654 0.51365 0.22389 1.00000
  H4 H 0.99531 0.49976 0.86244 1.00000
  H5 H 0.46645 0.94630 0.22384 1.00000
  H6 H 0.53346 0.05368 0.77612 1.00000
  H7 H 0.79568 0.89529 0.18624 1.00000
  H8 H 0.20425 0.10466 0.81375 1.00000
  Os1 Os 0.37272 0.68536 0.07034 1.00000
  Os2 Os 0.62722 0.31463 0.92965 1.00000
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