导航

HEAS Data Platform · 材料科学计算数据库

Na5PaSe6

Alexandria ALEX

Alex-ID: agm003676547 · 空间群: C2/m (#12)

基础信息

化学式
Na5PaSe6
Alex-ID
agm003676547
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
324.39
ų
晶胞参数 a
7.2918
Å
晶胞参数 b
7.3800
Å
晶胞参数 c
7.4151
Å
α 角
60.16
°
β 角
80.01
°
γ 角
69.59
°

组成

元素组成(原子分数)
组成信息
化学式
Na5PaSe6
Na
5.00 · 41.7%
Pa
1.00 · 8.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1096
eV/atom
形成能
-1.0447
eV/atom
校正后总能量
-49.5739
eV
原始总能量
-49.5739
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0063
eV
费米能级态密度
8.7957
总磁矩
2.0418
μB

其他信息

原型 ID

AB5C6_30_spg12

分解产物

Na3PaSe4 NaSe

计算时间

2022-04-09 23:42:37.697613

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: agm003676547).

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 agm003676547
data_agm003676547
_cell_length_a     7.29181
_cell_length_b     7.37995
_cell_length_c     7.41509
_cell_angle_alpha  60.15665
_cell_angle_beta   80.00633
_cell_angle_gamma  69.59026
_cell_volume       324.38617
_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 0.17828 0.64345 1.00000
  Na2 Na 0.00000 0.33216 0.33567 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Na4 Na 0.00000 0.66784 0.66433 1.00000
  Na5 Na 0.50000 0.82172 0.35655 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.76370 0.07891 0.30746 1.00000
  Se2 Se 0.23630 0.61363 0.30746 1.00000
  Se3 Se 0.23397 0.22740 0.00000 1.00000
  Se4 Se 0.76603 0.77260 1.00000 1.00000
  Se5 Se 0.76370 0.38637 0.69254 1.00000
  Se6 Se 0.23630 0.92109 0.69254 1.00000
获取直接链接