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RbSNO

Alexandria ALEX

Alex-ID: agm005259062 · 空间群: P2_12_12_1 (#19)

Alexandria Database API

基础信息

化学式
RbSNO
Alex-ID
agm005259062
元素数
4
位点数
16
空间群
P2_12_12_1 (#19)
晶系
orthorhombic
体积
415.99
ų
晶胞参数 a
6.6462
Å
晶胞参数 b
7.5024
Å
晶胞参数 c
8.3426
Å
α 角
90.00
°
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
RbSNO
Rb
4.00 · 25.0%
S
4.00 · 25.0%
N
4.00 · 25.0%
O
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.2705
eV/atom
形成能
-1.1723
eV/atom
校正后总能量
-90.7801
eV
原始总能量
-85.3171
eV

电子结构

间接带隙
2.4260
eV
直接带隙
2.4641
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_1603_spg19

分解产物

Rb2S3 RbN6 Rb(SN)4 Rb2SO4

计算时间

2023-05-07 09:13:14.311631

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: agm005259062).

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 agm005259062
data_agm005259062
_cell_length_a     6.64625
_cell_length_b     7.50241
_cell_length_c     8.34260
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       415.98609
_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 0.24685 0.10029 0.63794 1.00000
  Rb2 Rb 0.25315 0.89971 0.13794 1.00000
  Rb3 Rb 0.74685 0.39971 0.36206 1.00000
  Rb4 Rb 0.75315 0.60029 0.86206 1.00000
  S1 S 0.24973 0.58634 0.61233 1.00000
  S2 S 0.25027 0.41366 0.11233 1.00000
  S3 S 0.74973 0.91366 0.38767 1.00000
  S4 S 0.75027 0.08634 0.88767 1.00000
  N1 N 0.05935 0.48380 0.61013 1.00000
  N2 N 0.44065 0.51620 0.11013 1.00000
  N3 N 0.55935 0.01620 0.38987 1.00000
  N4 N 0.94065 0.98380 0.88987 1.00000
  O1 O 0.95120 0.00962 0.38555 1.00000
  O2 O 0.54880 0.99038 0.88555 1.00000
  O3 O 0.45120 0.49038 0.61445 1.00000
  O4 O 0.04880 0.50962 0.11445 1.00000
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