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Rb2Ni2P2O7F2

Alexandria ALEX

Alex-ID: agm010126564 · 空间群: Pbcn (#60)

Alexandria Database API

基础信息

化学式
Rb2Ni2P2O7F2
Alex-ID
agm010126564
元素数
5
位点数
60
空间群
Pbcn (#60)
晶系
orthorhombic
体积
824.73
ų
晶胞参数 a
6.9573
Å
晶胞参数 b
10.5773
Å
晶胞参数 c
11.2070
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
Rb2Ni2P2O7F2
Rb
8.00 · 13.3%
Ni
8.00 · 13.3%
P
8.00 · 13.3%
O
28.00 · 46.7%
F
8.00 · 13.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.3932
eV/atom
校正后总能量
-391.0783
eV
原始总能量
-354.1022
eV

电子结构

间接带隙
3.9410
eV
直接带隙
3.9410
eV
费米能级态密度
0.0000
总磁矩
15.8112
μB

其他信息

原型 ID

A2B2C2D2E7_0_spg60

分解产物

Rb2Ni2P2O7F2

计算时间

2024-09-13 12:54:19.342494

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: agm010126564).

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 agm010126564
data_agm010126564
_cell_length_a     6.95733
_cell_length_b     10.57733
_cell_length_c     11.20704
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       824.72526
_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 0.01274 0.56789 0.16862 1.00000
  Rb2 Rb 0.51274 0.43211 0.33138 1.00000
  Rb3 Rb 0.01274 0.06789 0.83138 1.00000
  Rb4 Rb 0.98726 0.43211 0.83138 1.00000
  Rb5 Rb 0.51274 0.93211 0.66862 1.00000
  Rb6 Rb 0.48726 0.56789 0.66862 1.00000
  Rb7 Rb 0.48726 0.06789 0.33138 1.00000
  Rb8 Rb 0.98726 0.93211 0.16862 1.00000
  Ni1 Ni 0.00000 0.25000 0.34606 1.00000
  Ni2 Ni 0.00000 0.75000 0.65394 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  Ni4 Ni 0.50000 0.25000 0.84606 1.00000
  Ni5 Ni 0.50000 0.00000 0.00000 1.00000
  Ni6 Ni 0.50000 0.75000 0.15394 1.00000
  Ni7 Ni 0.00000 0.00000 0.50000 1.00000
  Ni8 Ni 0.00000 0.50000 0.50000 1.00000
  P1 P 0.28158 0.74458 0.41405 1.00000
  P2 P 0.71842 0.25542 0.58595 1.00000
  P3 P 0.78158 0.25542 0.08595 1.00000
  P4 P 0.21842 0.24458 0.08595 1.00000
  P5 P 0.21842 0.74458 0.91405 1.00000
  P6 P 0.28158 0.24458 0.58595 1.00000
  P7 P 0.78158 0.75542 0.91405 1.00000
  P8 P 0.71842 0.75542 0.41405 1.00000
  O1 O 0.50000 0.75000 0.47141 1.00000
  O2 O 0.27983 0.10598 0.08353 1.00000
  O3 O 0.70408 0.69967 0.28828 1.00000
  O4 O 0.16977 0.32798 0.49585 1.00000
  O5 O 0.20408 0.30033 0.21172 1.00000
  O6 O 0.33023 0.82798 0.00415 1.00000
  O7 O 0.22017 0.10598 0.58353 1.00000
  O8 O 0.16977 0.82798 0.50415 1.00000
  O9 O 0.22017 0.60598 0.41647 1.00000
  O10 O 0.00000 0.75000 0.97141 1.00000
  O11 O 0.83023 0.67202 0.50415 1.00000
  O12 O 0.77983 0.89402 0.41647 1.00000
  O13 O 0.72017 0.39402 0.08353 1.00000
  O14 O 0.66977 0.67202 0.00415 1.00000
  O15 O 0.83023 0.17202 0.49585 1.00000
  O16 O 0.20408 0.80033 0.78828 1.00000
  O17 O 0.29592 0.30033 0.71172 1.00000
  O18 O 0.50000 0.25000 0.52859 1.00000
  O19 O 0.79592 0.19967 0.21172 1.00000
  O20 O 0.79592 0.69967 0.78828 1.00000
  O21 O 0.77983 0.39402 0.58353 1.00000
  O22 O 0.70408 0.19967 0.71172 1.00000
  O23 O 0.33023 0.32798 0.99585 1.00000
  O24 O 0.00000 0.25000 0.02859 1.00000
  O25 O 0.29592 0.80033 0.28828 1.00000
  O26 O 0.27983 0.60598 0.91647 1.00000
  O27 O 0.72017 0.89402 0.91647 1.00000
  O28 O 0.66977 0.17202 0.99585 1.00000
  F1 F 0.59804 0.92550 0.15020 1.00000
  F2 F 0.90196 0.92550 0.65020 1.00000
  F3 F 0.90196 0.42550 0.34980 1.00000
  F4 F 0.40196 0.07450 0.84980 1.00000
  F5 F 0.59804 0.42550 0.84980 1.00000
  F6 F 0.09804 0.07450 0.34980 1.00000
  F7 F 0.09804 0.57450 0.65020 1.00000
  F8 F 0.40196 0.57450 0.15020 1.00000
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