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Cr6Hg2HO

Alexandria ALEX

Alex-ID: agm007243765 · 空间群: Fm-3m (#225)

基础信息

化学式
Cr6Hg2HO
Alex-ID
agm007243765
元素数
4
位点数
10
空间群
Fm-3m (#225)
晶系
cubic
体积
162.51
ų
晶胞参数 a
6.1282
Å
晶胞参数 b
6.1282
Å
晶胞参数 c
6.1207
Å
α 角
60.04
°
β 角
60.04
°
γ 角
59.90
°

组成

元素组成(原子分数)
组成信息
化学式
Cr6Hg2HO
Cr
6.00 · 60.0%
Hg
2.00 · 20.0%
H
1.00 · 10.0%
O
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.5527
eV/atom
形成能
0.1393
eV/atom
校正后总能量
-65.2675
eV
原始总能量
-52.4872
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
5.6875
总磁矩
25.9290
μB

其他信息

原型 ID

ABC2D6_369_spg155

分解产物

CrHO2 CrH Cr Hg

计算时间

2024-03-21 10:49:54.706214

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: agm007243765).

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 agm007243765
data_agm007243765
_cell_length_a     6.12824
_cell_length_b     6.12824
_cell_length_c     6.12073
_cell_angle_alpha  60.03801
_cell_angle_beta   60.03801
_cell_angle_gamma  59.90052
_cell_volume       162.51053
_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
  Cr1 Cr 0.74964 0.25029 0.25036 1.00000
  Cr2 Cr 0.74994 0.74994 0.24989 1.00000
  Cr3 Cr 0.74971 0.25036 0.74964 1.00000
  Cr4 Cr 0.25029 0.74964 0.25036 1.00000
  Cr5 Cr 0.25006 0.25006 0.75011 1.00000
  Cr6 Cr 0.25036 0.74971 0.74964 1.00000
  Hg1 Hg 0.74994 0.74994 0.75007 1.00000
  Hg2 Hg 0.25006 0.25006 0.24993 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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