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NaTl5Hg

Alexandria ALEX

Alex-ID: agm005752340 · 空间群: C2/c (#15)

基础信息

化学式
NaTl5Hg
Alex-ID
agm005752340
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
422.41
ų
晶胞参数 a
6.4119
Å
晶胞参数 b
9.0147
Å
晶胞参数 c
8.6414
Å
α 角
121.44
°
β 角
96.48
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaTl5Hg
Na
2.00 · 14.3%
Tl
10.00 · 71.4%
Hg
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0493
eV/atom
形成能
-0.0157
eV/atom
校正后总能量
-27.2421
eV
原始总能量
-27.2421
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0231
eV
费米能级态密度
7.2195
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_515_spg15

分解产物

NaTl2 Na3(TlHg2)2 Tl

计算时间

2023-07-14 14:01:06.886762

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: agm005752340).

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 agm005752340
data_agm005752340
_cell_length_a     6.41187
_cell_length_b     9.01471
_cell_length_c     8.64142
_cell_angle_alpha  121.43954
_cell_angle_beta   96.47809
_cell_angle_gamma  90.00000
_cell_volume       422.41294
_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
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.49676 0.78433 0.86851 1.00000
  Tl2 Tl 0.33600 0.92689 0.28465 1.00000
  Tl3 Tl 0.99676 0.58418 0.86851 1.00000
  Tl4 Tl 0.75000 0.63609 0.50000 1.00000
  Tl5 Tl 0.16400 0.14223 0.71535 1.00000
  Tl6 Tl 0.83600 0.85777 0.28465 1.00000
  Tl7 Tl 0.25000 0.36391 0.50000 1.00000
  Tl8 Tl 0.00324 0.41582 0.13149 1.00000
  Tl9 Tl 0.66400 0.07311 0.71535 1.00000
  Tl10 Tl 0.50324 0.21567 0.13149 1.00000
  Hg1 Hg 0.75000 0.27150 0.50000 1.00000
  Hg2 Hg 0.25000 0.72850 0.50000 1.00000
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