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NaTl14Pb

Alexandria ALEX

Alex-ID: agm005774974 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
NaTl14Pb
Alex-ID
agm005774974
元素数
3
位点数
16
空间群
Amm2 (#38)
晶系
orthorhombic
体积
488.27
ų
晶胞参数 a
6.8500
Å
晶胞参数 b
6.8500
Å
晶胞参数 c
11.0736
Å
α 角
90.00
°
β 角
90.00
°
γ 角
110.00
°

组成

元素组成（原子分数）
组成信息
化学式
NaTl14Pb
Na
1.00 · 6.3%
Tl
14.00 · 87.5%
Pb
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0098
eV/atom
形成能
-0.0146
eV/atom
校正后总能量
-38.3888
eV
原始总能量
-38.3888
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
5.8984
总磁矩
0.0000
μB

其他信息

原型 ID

ABC14_4_spg38

分解产物

NaTlPb2 Na2Tl5Pb Tl

计算时间

2023-07-19 00:33:47.941754

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: agm005774974).

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 agm005774974
data_agm005774974
_cell_length_a     6.85002
_cell_length_b     6.85002
_cell_length_c     11.07361
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.00004
_cell_volume       488.26841
_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 0.61173 0.38827 0.50000 1.00000
  Tl1 Tl 0.12165 0.87835 0.00000 1.00000
  Tl2 Tl 0.61238 0.38762 0.00000 1.00000
  Tl3 Tl 0.12131 0.41660 0.50000 1.00000
  Tl4 Tl 0.10630 0.37183 0.00000 1.00000
  Tl5 Tl 0.58340 0.87869 0.50000 1.00000
  Tl6 Tl 0.62817 0.89370 0.00000 1.00000
  Tl7 Tl 0.38288 0.10209 0.74868 1.00000
  Tl8 Tl 0.38288 0.10209 0.25132 1.00000
  Tl9 Tl 0.89791 0.61712 0.74868 1.00000
  Tl10 Tl 0.89791 0.61712 0.25132 1.00000
  Tl11 Tl 0.39388 0.60612 0.75547 1.00000
  Tl12 Tl 0.39388 0.60612 0.24453 1.00000
  Tl13 Tl 0.88577 0.11423 0.73839 1.00000
  Tl14 Tl 0.88577 0.11423 0.26161 1.00000
  Pb1 Pb 0.09416 0.90584 0.50000 1.00000
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