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RbNaPaS3

Alexandria ALEX

Alex-ID: agm005035010 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
RbNaPaS3
Alex-ID
agm005035010
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
358.35
ų
晶胞参数 a
4.1617
Å
晶胞参数 b
10.8046
Å
晶胞参数 c
8.1864
Å
α 角
103.22
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbNaPaS3
Rb
2.00 · 16.7%
Na
2.00 · 16.7%
Pa
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0541
eV/atom
形成能
-1.7628
eV/atom
校正后总能量
-69.4890
eV
原始总能量
-65.5082
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0070
eV
费米能级态密度
9.7615
总磁矩
2.0127
μB

其他信息

原型 ID

ABCD3_419_spg11

分解产物

Na2PaS3 Rb3PaS4 PaS

计算时间

2022-07-06 07:02:46.462551

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: agm005035010).

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 agm005035010
data_agm005035010
_cell_length_a     4.16167
_cell_length_b     10.80461
_cell_length_c     8.18644
_cell_angle_alpha  103.22267
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.34586
_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 0.75000 0.67065 0.61291 1.00000
  Rb2 Rb 0.25000 0.32935 0.38709 1.00000
  Na1 Na 0.25000 0.04041 0.67841 1.00000
  Na2 Na 0.75000 0.95959 0.32159 1.00000
  Pa1 Pa 0.25000 0.66418 0.11342 1.00000
  Pa2 Pa 0.75000 0.33582 0.88658 1.00000
  S1 S 0.25000 0.81846 0.41551 1.00000
  S2 S 0.75000 0.78918 0.01122 1.00000
  S3 S 0.75000 0.51467 0.19559 1.00000
  S4 S 0.75000 0.18154 0.58449 1.00000
  S5 S 0.25000 0.48533 0.80441 1.00000
  S6 S 0.25000 0.21082 0.98878 1.00000
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