Rb4Np(PO5)2

Alexandria ALEX

Alex-ID: agm020040064 · 空间群: P4_2/nmc (#137)

Alexandria Database API

基础信息

化学式

Rb4Np(PO5)2

Alex-ID

agm020040064

元素数

位点数

空间群

P4_2/nmc (#137)

晶系

tetragonal

体积

621.75

Å³

晶胞参数 a

7.0190

晶胞参数 b

7.0190

晶胞参数 c

12.6204

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

Rb4Np(PO5)2

8.00 · 23.5%

2.00 · 5.9%

4.00 · 11.8%

20.00 · 58.8%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.8256

eV/atom

校正后总能量

-250.4976

原始总能量

-236.4518

电子结构

间接带隙

0.4882

直接带隙

0.4882

费米能级态密度

0.9240

总磁矩

2.0006

μB

其他信息

原型 ID

AB2C4D10_18_spg137

分解产物

Rb4Np(PO5)2

计算时间

2024-12-19 11:42:43

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: agm020040064).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm020040064
data_agm020040064
_cell_length_a     7.01896
_cell_length_b     7.01896
_cell_length_c     12.62038
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       621.75345
_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 0.50000 0.75343 0.67092 1.00000
  Rb2 Rb 0.00000 0.74657 0.82908 1.00000
  Rb3 Rb 0.50000 0.24657 0.67092 1.00000
  Rb4 Rb 0.75343 0.50000 0.32908 1.00000
  Rb5 Rb 0.00000 0.25343 0.82908 1.00000
  Rb6 Rb 0.24657 0.50000 0.32908 1.00000
  Rb7 Rb 0.74657 0.00000 0.17092 1.00000
  Rb8 Rb 0.25343 0.00000 0.17092 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.00000 0.41978 1.00000
  P2 P 0.00000 0.50000 0.58022 1.00000
  P3 P 0.00000 0.50000 0.08022 1.00000
  P4 P 0.50000 0.00000 0.91978 1.00000
  O1 O 0.31822 0.00000 0.85253 1.00000
  O2 O 0.50000 0.82335 0.99937 1.00000
  O3 O 0.67665 0.00000 0.49937 1.00000
  O4 O 0.50000 0.17665 0.99937 1.00000
  O5 O 0.18178 0.50000 0.64747 1.00000
  O6 O 0.50000 0.50000 0.14504 1.00000
  O7 O 0.00000 0.32335 0.50063 1.00000
  O8 O 0.00000 0.00000 0.35496 1.00000
  O9 O 0.32335 0.00000 0.49937 1.00000
  O10 O 0.00000 0.68178 0.14747 1.00000
  O11 O 0.68178 0.00000 0.85253 1.00000
  O12 O 0.17665 0.50000 0.00063 1.00000
  O13 O 0.00000 0.67665 0.50063 1.00000
  O14 O 0.82335 0.50000 0.00063 1.00000
  O15 O 0.00000 0.31822 0.14747 1.00000
  O16 O 0.81822 0.50000 0.64747 1.00000
  O17 O 0.00000 0.00000 0.64504 1.00000
  O18 O 0.50000 0.50000 0.85496 1.00000
  O19 O 0.50000 0.81822 0.35253 1.00000
  O20 O 0.50000 0.18178 0.35253 1.00000

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