导航

HEAS Data Platform · 材料科学计算数据库

Na5Tl5Pd2

Alexandria ALEX

Alex-ID: agm003374423 · 空间群: C2/m (#12)

基础信息

化学式
Na5Tl5Pd2
Alex-ID
agm003374423
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
352.31
ų
晶胞参数 a
5.0004
Å
晶胞参数 b
5.9424
Å
晶胞参数 c
13.0782
Å
α 角
88.10
°
β 角
90.00
°
γ 角
114.88
°

组成

元素组成(原子分数)
组成信息
化学式
Na5Tl5Pd2
Na
5.00 · 41.7%
Tl
5.00 · 41.7%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0684
eV/atom
形成能
-0.1136
eV/atom
校正后总能量
-30.1758
eV
原始总能量
-30.1758
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0105
eV
费米能级态密度
5.7831
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_91_spg12

分解产物

NaTlPd NaTl

计算时间

2022-02-08 21:31:00.278703

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: agm003374423).

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 agm003374423
data_agm003374423
_cell_length_a     5.00037
_cell_length_b     5.94242
_cell_length_c     13.07824
_cell_angle_alpha  88.10315
_cell_angle_beta   90.00000
_cell_angle_gamma  114.88103
_cell_volume       352.30646
_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 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.66090 0.32180 0.15403 1.00000
  Na3 Na 0.80932 0.61865 0.39829 1.00000
  Na4 Na 0.19068 0.38135 0.60171 1.00000
  Na5 Na 0.33910 0.67820 0.84597 1.00000
  Tl1 Tl 0.11629 0.23258 0.35985 1.00000
  Tl2 Tl 0.64196 0.28393 0.78772 1.00000
  Tl3 Tl 0.35804 0.71607 0.21228 1.00000
  Tl4 Tl 0.88371 0.76742 0.64015 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.04021 0.08041 0.79903 1.00000
  Pd2 Pd 0.95979 0.91959 0.20097 1.00000
获取直接链接