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Ho8Hg3Os4

Alexandria ALEX

Alex-ID: agm047892018 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Ho8Hg3Os4
Alex-ID
agm047892018
元素数
3
位点数
15
空间群
P4/mmm (#123)
晶系
tetragonal
体积
355.58
ų
晶胞参数 a
6.8395
Å
晶胞参数 b
6.8395
Å
晶胞参数 c
7.6012
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ho8Hg3Os4
Ho
8.00 · 53.3%
Hg
3.00 · 20.0%
Os
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.0452
eV/atom
形成能
-0.3331
eV/atom
校正后总能量
-87.6261
eV
原始总能量
-87.6261
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
7.4201
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C8_173_spg123

分解产物

Ho6Hg5Os Ho5HgOs2 HoOs2

计算时间

2025-02-07 06:18:55

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: agm047892018).

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 agm047892018
data_agm047892018
_cell_length_a     6.83952
_cell_length_b     6.83952
_cell_length_c     7.60121
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       355.57723
_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 0.24937 0.24937 0.28251 1.00000
  Ho2 Ho 0.75063 0.75063 0.71749 1.00000
  Ho3 Ho 0.75063 0.24937 0.28251 1.00000
  Ho4 Ho 0.24937 0.75063 0.71749 1.00000
  Ho5 Ho 0.24937 0.75063 0.28251 1.00000
  Ho6 Ho 0.75063 0.24937 0.71749 1.00000
  Ho7 Ho 0.75063 0.75063 0.28251 1.00000
  Ho8 Ho 0.24937 0.24937 0.71749 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
  Os3 Os 0.00000 0.00000 0.50000 1.00000
  Os4 Os 0.50000 0.50000 0.50000 1.00000
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