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RbNa2PS4

Alexandria ALEX

Alex-ID: agm004766367 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
RbNa2PS4
Alex-ID
agm004766367
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
445.68
ų
晶胞参数 a
7.9669
Å
晶胞参数 b
7.9669
Å
晶胞参数 c
8.3374
Å
α 角
112.77
°
β 角
112.77
°
γ 角
88.08
°

组成

元素组成（原子分数）
组成信息
化学式
RbNa2PS4
Rb
2.00 · 12.5%
Na
4.00 · 25.0%
P
2.00 · 12.5%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.4829
eV/atom
形成能
-0.7734
eV/atom
校正后总能量
-63.4246
eV
原始总能量
-58.1169
eV

电子结构

间接带隙
0.0661
eV
直接带隙
0.1164
eV
费米能级态密度
9.4315
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_360_spg15

分解产物

RbNa2PS4

计算时间

2022-07-17 06:49:52.635959

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: agm004766367).

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 agm004766367
data_agm004766367
_cell_length_a     7.96693
_cell_length_b     7.96694
_cell_length_c     8.33741
_cell_angle_alpha  112.77162
_cell_angle_beta   112.77171
_cell_angle_gamma  88.08189
_cell_volume       445.67927
_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
  Rb1 Rb 0.00000 0.50000 0.00001 1.00000
  Rb2 Rb 1.00000 0.50000 0.49999 1.00000
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.50000 0.50000 1.00000 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  P2 P 0.99999 0.00000 1.00000 1.00000
  S1 S 0.22855 0.86483 0.09168 1.00000
  S2 S 0.63516 0.27145 0.40832 1.00000
  S3 S 0.36483 0.72854 0.59168 1.00000
  S4 S 0.77146 0.13517 0.90833 1.00000
  S5 S 0.85240 0.88706 0.12213 1.00000
  S6 S 0.61294 0.64760 0.37787 1.00000
  S7 S 0.38706 0.35241 0.62213 1.00000
  S8 S 0.14760 0.11294 0.87787 1.00000
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