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Cs2Na(PaS3)2

Alexandria ALEX

Alex-ID: agm033122463 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Cs2Na(PaS3)2
Alex-ID
agm033122463
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
360.77
ų
晶胞参数 a
7.1564
Å
晶胞参数 b
7.1564
Å
晶胞参数 c
8.4656
Å
α 角
82.95
°
β 角
82.95
°
γ 角
120.79
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2Na(PaS3)2
Cs
2.00 · 18.2%
Na
1.00 · 9.1%
Pa
2.00 · 18.2%
S
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.9180
eV/atom
校正后总能量
-67.8918
eV
原始总能量
-63.9111
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
8.2098
总磁矩
1.0663
μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

Cs2Na(PaS3)2

计算时间

2024-10-27 05:22:56.154921

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: agm033122463).

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 agm033122463
data_agm033122463
_cell_length_a     7.15636
_cell_length_b     7.15636
_cell_length_c     8.46564
_cell_angle_alpha  82.94947
_cell_angle_beta   82.94947
_cell_angle_gamma  120.79026
_cell_volume       360.76513
_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
  Cs1 Cs 0.15686 0.84314 0.00000 1.00000
  Cs2 Cs 0.84314 0.15686 0.00000 1.00000
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.66500 0.33500 0.50000 1.00000
  Pa2 Pa 0.33500 0.66500 0.50000 1.00000
  S1 S 0.69047 0.69047 0.32159 1.00000
  S2 S 0.41958 0.04999 0.32109 1.00000
  S3 S 0.30953 0.30953 0.67841 1.00000
  S4 S 0.04999 0.41958 0.32109 1.00000
  S5 S 0.58042 0.95001 0.67891 1.00000
  S6 S 0.95001 0.58042 0.67891 1.00000
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