导航

HEAS Data Platform · 材料科学计算数据库

MgHg(H4Au)2

Alexandria ALEX

Alex-ID: agm007196310 · 空间群: P-1 (#2)

基础信息

化学式
MgHg(H4Au)2
Alex-ID
agm007196310
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
160.05
ų
晶胞参数 a
4.8171
Å
晶胞参数 b
4.5962
Å
晶胞参数 c
8.2043
Å
α 角
79.82
°
β 角
85.11
°
γ 角
114.55
°

组成

元素组成(原子分数)
组成信息
化学式
MgHg(H4Au)2
Mg
1.00 · 8.3%
Hg
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2038
eV/atom
形成能
0.0479
eV/atom
校正后总能量
-33.8536
eV
原始总能量
-33.8536
eV

电子结构

间接带隙
1.2252
eV
直接带隙
1.6213
eV
费米能级态密度
-0.0016
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_773_spg12

分解产物

MgH6 HgH4 MgAu3 H6Au

计算时间

2024-01-28 15:33:59.897864

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: agm007196310).

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 agm007196310
data_agm007196310
_cell_length_a     4.81707
_cell_length_b     4.59617
_cell_length_c     8.20427
_cell_angle_alpha  79.82435
_cell_angle_beta   85.10806
_cell_angle_gamma  114.55260
_cell_volume       160.04508
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  H1 H 0.59811 0.39402 0.27382 1.00000
  H2 H 0.13047 0.65131 0.09191 1.00000
  H3 H 0.40189 0.60598 0.72618 1.00000
  H4 H 0.12506 0.12987 0.21771 1.00000
  H5 H 0.87494 0.87013 0.78229 1.00000
  H6 H 0.61776 0.90436 0.17399 1.00000
  H7 H 0.38224 0.09564 0.82601 1.00000
  H8 H 0.86953 0.34869 0.90809 1.00000
  Au1 Au 0.37036 0.52302 0.18449 1.00000
  Au2 Au 0.62964 0.47698 0.81551 1.00000
获取直接链接