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NaHg4Pb15

Alexandria ALEX

Alex-ID: agm006036282 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
NaHg4Pb15
Alex-ID
agm006036282
元素数
3
位点数
20
空间群
P4/mmm (#123)
晶系
tetragonal
体积
594.61
ų
晶胞参数 a
4.8275
Å
晶胞参数 b
4.8276
Å
晶胞参数 c
25.5138
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
NaHg4Pb15
Na
1.00 · 5.0%
Hg
4.00 · 20.0%
Pb
15.00 · 75.0%

能量与稳定性

凸包上方能量
0.0262
eV/atom
形成能
-0.0045
eV/atom
校正后总能量
-58.4777
eV
原始总能量
-58.4777
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
5.6282
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C15_2_spg123

分解产物

NaHg3 Pb Hg

计算时间

2023-08-15 11:22:55.662415

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: agm006036282).

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 agm006036282
data_agm006036282
_cell_length_a     4.82755
_cell_length_b     4.82755
_cell_length_c     25.51380
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       594.60521
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.20138 1.00000
  Hg2 Hg 0.00000 0.00000 0.40035 1.00000
  Hg3 Hg 0.00000 0.00000 0.59965 1.00000
  Hg4 Hg 0.00000 0.00000 0.79862 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.19875 1.00000
  Pb3 Pb 0.50000 0.50000 0.40079 1.00000
  Pb4 Pb 0.50000 0.50000 0.59921 1.00000
  Pb5 Pb 0.50000 0.50000 0.80125 1.00000
  Pb6 Pb 0.50000 0.00000 0.09945 1.00000
  Pb7 Pb 0.50000 0.00000 0.30089 1.00000
  Pb8 Pb 0.50000 0.00000 0.50000 1.00000
  Pb9 Pb 0.50000 0.00000 0.69911 1.00000
  Pb10 Pb 0.50000 0.00000 0.90055 1.00000
  Pb11 Pb 0.00000 0.50000 0.09945 1.00000
  Pb12 Pb 0.00000 0.50000 0.30089 1.00000
  Pb13 Pb 0.00000 0.50000 0.50000 1.00000
  Pb14 Pb 0.00000 0.50000 0.69911 1.00000
  Pb15 Pb 0.00000 0.50000 0.90055 1.00000
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