导航

HEAS Data Platform · 材料科学计算数据库

Na3PS3O

Alexandria ALEX

Alex-ID: agm003220183 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式
Na3PS3O
Alex-ID
agm003220183
元素数
4
位点数
16
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
336.05
ų
晶胞参数 a
7.5746
Å
晶胞参数 b
7.5746
Å
晶胞参数 c
5.9678
Å
α 角
90.00
°
β 角
90.00
°
γ 角
101.05
°

组成

元素组成（原子分数）
组成信息
化学式
Na3PS3O
Na
6.00 · 37.5%
P
2.00 · 12.5%
S
6.00 · 37.5%
O
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.5646
eV/atom
校正后总能量
-78.4486
eV
原始总能量
-73.0632
eV

电子结构

间接带隙
2.8278
eV
直接带隙
2.8278
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3D3_24_spg36

分解产物

Na3PS3O

计算时间

2021-12-06 16:50:15.964500

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: agm003220183).

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 agm003220183
data_agm003220183
_cell_length_a     7.57464
_cell_length_b     7.57464
_cell_length_c     5.96780
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.05170
_cell_volume       336.05392
_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 0.91621 0.68080 0.25237 1.00000
  Na2 Na 0.63014 0.36986 0.70708 1.00000
  Na3 Na 0.36986 0.63014 0.20708 1.00000
  Na4 Na 0.31920 0.08379 0.25237 1.00000
  Na5 Na 0.08379 0.31920 0.75237 1.00000
  Na6 Na 0.68080 0.91621 0.75237 1.00000
  P1 P 0.79460 0.20540 0.14549 1.00000
  P2 P 0.20540 0.79460 0.64549 1.00000
  S1 S 0.04535 0.31020 0.27089 1.00000
  S2 S 0.62135 0.37865 0.23204 1.00000
  S3 S 0.37865 0.62135 0.73204 1.00000
  S4 S 0.95465 0.68980 0.77089 1.00000
  S5 S 0.68980 0.95465 0.27089 1.00000
  S6 S 0.31020 0.04535 0.77089 1.00000
  O1 O 0.80300 0.19700 0.88695 1.00000
  O2 O 0.19700 0.80300 0.38695 1.00000
获取直接链接