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RbPNO2

Alexandria ALEX

Alex-ID: agm005237294 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式
RbPNO2
Alex-ID
agm005237294
元素数
4
位点数
30
空间群
R-3c (#167)
晶系
trigonal
体积
581.90
ų
晶胞参数 a
8.5504
Å
晶胞参数 b
8.5504
Å
晶胞参数 c
8.5504
Å
α 角
101.43
°
β 角
101.43
°
γ 角
101.43
°

组成

元素组成（原子分数）
组成信息
化学式
RbPNO2
Rb
6.00 · 20.0%
P
6.00 · 20.0%
N
6.00 · 20.0%
O
12.00 · 40.0%

能量与稳定性

凸包上方能量
0.2540
eV/atom
形成能
-1.7903
eV/atom
校正后总能量
-199.1857
eV
原始总能量
-190.7583
eV

电子结构

间接带隙
0.6947
eV
直接带隙
0.7268
eV
费米能级态密度
-0.8163
总磁矩
5.9994
μB

其他信息

原型 ID

ABCD2_1514_spg148

分解产物

Rb5P3O10 RbN6 RbPO3 Rb3P6N11

计算时间

2023-05-14 06:33:33.899695

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: agm005237294).

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 agm005237294
data_agm005237294
_cell_length_a     8.55038
_cell_length_b     8.55038
_cell_length_c     8.55038
_cell_angle_alpha  101.43367
_cell_angle_beta   101.43367
_cell_angle_gamma  101.43367
_cell_volume       581.90038
_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 0.84308 0.24948 0.65686 1.00000
  Rb2 Rb 0.24948 0.65686 0.84308 1.00000
  Rb3 Rb 0.65686 0.84308 0.24948 1.00000
  Rb4 Rb 0.15692 0.75052 0.34314 1.00000
  Rb5 Rb 0.75052 0.34314 0.15692 1.00000
  Rb6 Rb 0.34314 0.15692 0.75052 1.00000
  P1 P 0.12036 0.25002 0.38061 1.00000
  P2 P 0.25002 0.38061 0.12036 1.00000
  P3 P 0.38061 0.12036 0.25002 1.00000
  P4 P 0.87964 0.74998 0.61939 1.00000
  P5 P 0.74998 0.61939 0.87964 1.00000
  P6 P 0.61939 0.87964 0.74998 1.00000
  N1 N 0.87003 0.62941 0.74928 1.00000
  N2 N 0.62941 0.74928 0.87003 1.00000
  N3 N 0.74928 0.87003 0.62941 1.00000
  N4 N 0.12997 0.37059 0.25072 1.00000
  N5 N 0.37059 0.25072 0.12997 1.00000
  N6 N 0.25072 0.12997 0.37059 1.00000
  O1 O 0.64038 0.44518 0.82992 1.00000
  O2 O 0.44518 0.82992 0.64038 1.00000
  O3 O 0.82992 0.64038 0.44518 1.00000
  O4 O 0.35962 0.55482 0.17008 1.00000
  O5 O 0.55482 0.17008 0.35962 1.00000
  O6 O 0.17008 0.35962 0.55482 1.00000
  O7 O 0.05363 0.86011 0.66942 1.00000
  O8 O 0.86011 0.66942 0.05363 1.00000
  O9 O 0.66942 0.05363 0.86011 1.00000
  O10 O 0.94637 0.13989 0.33058 1.00000
  O11 O 0.13989 0.33058 0.94637 1.00000
  O12 O 0.33058 0.94637 0.13989 1.00000
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