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Ho4CdHg7

Alexandria ALEX

Alex-ID: agm003666059 · 空间群: C2/m (#12)

基础信息

化学式
Ho4CdHg7
Alex-ID
agm003666059
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
317.45
ų
晶胞参数 a
5.3511
Å
晶胞参数 b
9.6616
Å
晶胞参数 c
6.9526
Å
α 角
79.16
°
β 角
67.37
°
γ 角
73.92
°

组成

元素组成(原子分数)
组成信息
化学式
Ho4CdHg7
Ho
4.00 · 33.3%
Cd
1.00 · 8.3%
Hg
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1518
eV/atom
形成能
-0.2244
eV/atom
校正后总能量
-24.4571
eV
原始总能量
-24.4571
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0814
eV
费米能级态密度
6.5456
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C7_87_spg12

分解产物

HoHg2 Ho2CdHg3

计算时间

2022-04-08 17:41:14.143640

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: agm003666059).

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 agm003666059
data_agm003666059
_cell_length_a     5.35111
_cell_length_b     9.66163
_cell_length_c     6.95261
_cell_angle_alpha  79.16339
_cell_angle_beta   67.36698
_cell_angle_gamma  73.92320
_cell_volume       317.44850
_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
  Ho1 Ho 0.58060 0.22358 0.61521 1.00000
  Ho2 Ho 0.41940 0.77642 0.38479 1.00000
  Ho3 Ho 0.73560 0.68144 0.84737 1.00000
  Ho4 Ho 0.26440 0.31856 0.15263 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.80192 0.91693 0.47923 1.00000
  Hg2 Hg 0.19808 0.08307 0.52077 1.00000
  Hg3 Hg 0.07223 0.65392 0.20162 1.00000
  Hg4 Hg 0.92777 0.34608 0.79838 1.00000
  Hg5 Hg 0.35994 0.53631 0.74380 1.00000
  Hg6 Hg 0.50000 0.00000 0.00000 1.00000
  Hg7 Hg 0.64006 0.46369 0.25620 1.00000
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