Rb3PaS4

Alexandria ALEX

Alex-ID: agm047109263 · 空间群: P2/c (#13)

Alexandria Database API

基础信息

化学式

Rb3PaS4

Alex-ID

agm047109263

元素数

位点数

空间群

P2/c (#13)

晶系

monoclinic

体积

524.87

Å³

晶胞参数 a

7.4294

晶胞参数 b

9.1723

晶胞参数 c

8.1632

α 角

90.00

β 角

109.35

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Rb3PaS4

6.00 · 37.5%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.8072

eV/atom

校正后总能量

-86.8274

原始总能量

-81.5197

电子结构

间接带隙

1.9438

直接带隙

1.9581

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4_264_spg2

分解产物

Rb3PaS4

计算时间

2024-11-27 08:57:24.451885

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: agm047109263).

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

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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 agm047109263
data_agm047109263
_cell_length_a     7.42944
_cell_length_b     9.17235
_cell_length_c     8.16315
_cell_angle_alpha  90.00000
_cell_angle_beta   109.34733
_cell_angle_gamma  90.00000
_cell_volume       524.86689
_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 0.25000 0.61276 0.00000 1.00000
  Rb2 Rb 0.75000 0.38724 0.00000 1.00000
  Rb3 Rb 0.25000 0.38007 0.50000 1.00000
  Rb4 Rb 0.25000 0.88731 0.50000 1.00000
  Rb5 Rb 0.75000 0.61993 0.50000 1.00000
  Rb6 Rb 0.75000 0.11269 0.50000 1.00000
  Pa1 Pa 0.25000 0.11667 0.00000 1.00000
  Pa2 Pa 0.75000 0.88333 0.00000 1.00000
  S1 S 0.05530 0.31308 0.78668 1.00000
  S2 S 0.49991 0.09427 0.81921 1.00000
  S3 S 0.55530 0.68692 0.78668 1.00000
  S4 S 0.99991 0.90573 0.81921 1.00000
  S5 S 0.00009 0.09427 0.18079 1.00000
  S6 S 0.44470 0.31308 0.21332 1.00000
  S7 S 0.50009 0.90573 0.18079 1.00000
  S8 S 0.94470 0.68692 0.21332 1.00000

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