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NaHg2S9

Alexandria ALEX

Alex-ID: agm101465637 · 空间群: P1 (#1)

基础信息

化学式
NaHg2S9
Alex-ID
agm101465637
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
361.76
ų
晶胞参数 a
4.7492
Å
晶胞参数 b
9.1773
Å
晶胞参数 c
10.3997
Å
α 角
119.59
°
β 角
110.87
°
γ 角
70.83
°

组成

元素组成(原子分数)
组成信息
化学式
NaHg2S9
Na
1.00 · 8.3%
Hg
2.00 · 16.7%
S
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0919
eV/atom
形成能
-0.5629
eV/atom
校正后总能量
-45.9429
eV
原始总能量
-39.9718
eV

电子结构

间接带隙
0.2680
eV
直接带隙
0.4227
eV
费米能级态密度
1.2611
总磁矩
1.0410
μB

其他信息

原型 ID

AB2C9_966_spg1

分解产物

Na2S5 HgS HgS9

计算时间

2025-05-20 09:55:28

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: agm101465637).

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 agm101465637
data_agm101465637
_cell_length_a     4.74917
_cell_length_b     9.17727
_cell_length_c     10.39970
_cell_angle_alpha  119.58546
_cell_angle_beta   110.86972
_cell_angle_gamma  70.82804
_cell_volume       361.76181
_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
  Na1 Na 0.82666 0.81484 0.85139 1.00000
  Hg1 Hg 0.00952 0.27854 0.50641 1.00000
  Hg2 Hg 0.79941 0.59464 0.36898 1.00000
  S1 S 0.58744 0.25221 0.93300 1.00000
  S2 S 0.96240 0.63903 0.20039 1.00000
  S3 S 0.66118 0.54844 0.54205 1.00000
  S4 S 0.45034 0.66259 0.89396 1.00000
  S5 S 0.56889 0.78480 0.11995 1.00000
  S6 S 0.33936 0.05770 0.74082 1.00000
  S7 S 0.51876 0.24130 0.10927 1.00000
  S8 S 0.40445 0.05066 0.55546 1.00000
  S9 S 0.87158 0.07525 0.17832 1.00000
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