Na2Pa4S9

Alexandria ALEX

Alex-ID: agm005642945 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Na2Pa4S9

Alex-ID

agm005642945

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

795.24

Å³

晶胞参数 a

6.9969

晶胞参数 b

6.9974

晶胞参数 c

18.7536

α 角

90.00

β 角

90.00

γ 角

60.01

组成

元素组成（原子分数）

组成信息

化学式

Na2Pa4S9

4.00 · 13.3%

8.00 · 26.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0690

eV/atom

形成能

-1.9051

eV/atom

校正后总能量

-212.7131

原始总能量

-200.7708

电子结构

间接带隙

0.0040

直接带隙

0.0040

费米能级态密度

27.5514

总磁矩

7.5249

μB

其他信息

原型 ID

A2B4C9_0_spg9

分解产物

Pa2S3 Na3PaS4 PaS2

计算时间

2023-06-16 23:02:40.720710

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: agm005642945).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005642945
data_agm005642945
_cell_length_a     6.99689
_cell_length_b     6.99741
_cell_length_c     18.75356
_cell_angle_alpha  89.99777
_cell_angle_beta   90.00222
_cell_angle_gamma  60.00951
_cell_volume       795.24029
_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 0.99983 1.00000 0.34746 1.00000
  Na2 Na 0.99983 0.99999 0.15266 1.00000
  Na3 Na 0.00017 0.00000 0.65254 1.00000
  Na4 Na 0.00017 0.00001 0.84734 1.00000
  Pa1 Pa 0.33333 0.33333 0.98562 1.00000
  Pa2 Pa 0.33333 0.33330 0.48560 1.00000
  Pa3 Pa 0.66667 0.66667 0.01438 1.00000
  Pa4 Pa 0.33313 0.33335 0.18141 1.00000
  Pa5 Pa 0.66667 0.66670 0.51440 1.00000
  Pa6 Pa 0.66648 0.66664 0.31866 1.00000
  Pa7 Pa 0.33352 0.33336 0.68134 1.00000
  Pa8 Pa 0.66687 0.66665 0.81859 1.00000
  S1 S 0.00021 0.33267 0.75000 1.00000
  S2 S 0.33285 0.66744 0.74991 1.00000
  S3 S 0.66758 0.00005 0.74997 1.00000
  S4 S 0.99979 0.66733 0.25000 1.00000
  S5 S 0.66715 0.33256 0.25009 1.00000
  S6 S 0.33242 0.99995 0.25003 1.00000
  S7 S 0.64769 0.96867 0.41803 1.00000
  S8 S 0.96857 0.38360 0.41804 1.00000
  S9 S 0.38334 0.64789 0.41808 1.00000
  S10 S 0.61637 0.03135 0.08200 1.00000
  S11 S 0.35222 0.61640 0.08201 1.00000
  S12 S 0.03126 0.35210 0.08196 1.00000
  S13 S 0.35231 0.03133 0.58197 1.00000
  S14 S 0.03143 0.61640 0.58196 1.00000
  S15 S 0.61666 0.35211 0.58192 1.00000
  S16 S 0.38363 0.96865 0.91800 1.00000
  S17 S 0.64778 0.38360 0.91799 1.00000
  S18 S 0.96874 0.64790 0.91804 1.00000

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