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Na2Hg3H4

Alexandria ALEX

Alex-ID: agm005671372 · 空间群: P-1 (#2)

基础信息

化学式
Na2Hg3H4
Alex-ID
agm005671372
元素数
3
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
328.18
ų
晶胞参数 a
8.0544
Å
晶胞参数 b
16.5129
Å
晶胞参数 c
15.4651
Å
α 角
20.43
°
β 角
29.16
°
γ 角
28.69
°

组成

元素组成(原子分数)
组成信息
化学式
Na2Hg3H4
Na
4.00 · 22.2%
Hg
6.00 · 33.3%
H
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.1703
eV/atom
形成能
0.0122
eV/atom
校正后总能量
-33.1395
eV
原始总能量
-33.1395
eV

电子结构

间接带隙
1.3647
eV
直接带隙
1.5077
eV
费米能级态密度
-0.0007
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_1037_spg2

分解产物

NaHg2 NaH7 HgH4

计算时间

2023-07-01 01:07:35.020659

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: agm005671372).

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 agm005671372
data_agm005671372
_cell_length_a     8.05443
_cell_length_b     16.51289
_cell_length_c     15.46515
_cell_angle_alpha  20.43165
_cell_angle_beta   29.15913
_cell_angle_gamma  28.68510
_cell_volume       328.17990
_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 0.48489 0.18468 0.56265 1.00000
  Na2 Na 0.83125 0.67033 0.67700 1.00000
  Na3 Na 0.51511 0.81532 0.43735 1.00000
  Na4 Na 0.16875 0.32967 0.32300 1.00000
  Hg1 Hg 0.77904 0.25626 0.94214 1.00000
  Hg2 Hg 0.00543 0.86644 0.78669 1.00000
  Hg3 Hg 0.22096 0.74374 0.05786 1.00000
  Hg4 Hg 0.99457 0.13356 0.21331 1.00000
  Hg5 Hg 0.39480 0.74017 0.18516 1.00000
  Hg6 Hg 0.60520 0.25983 0.81484 1.00000
  H1 H 0.81880 0.11149 0.20602 1.00000
  H2 H 0.06379 0.59037 0.50022 1.00000
  H3 H 0.18120 0.88851 0.79398 1.00000
  H4 H 0.93621 0.40963 0.49978 1.00000
  H5 H 0.01937 0.13248 0.45445 1.00000
  H6 H 0.38641 0.59031 0.84647 1.00000
  H7 H 0.98063 0.86752 0.54555 1.00000
  H8 H 0.61359 0.40969 0.15353 1.00000
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