Np2(PO4)3

Alexandria ALEX

Alex-ID: agm078663133 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式

Np2(PO4)3

Alex-ID

agm078663133

元素数

位点数

空间群

R-3c (#167)

晶系

trigonal

体积

593.13

Å³

晶胞参数 a

9.6216

晶胞参数 b

9.6216

晶胞参数 c

9.6216

α 角

57.47

β 角

57.47

γ 角

57.47

组成

元素组成（原子分数）

组成信息

化学式

Np2(PO4)3

4.00 · 11.8%

6.00 · 17.6%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.0516

eV/atom

校正后总能量

-306.9735

原始总能量

-290.1185

电子结构

间接带隙

0.0000

直接带隙

0.0132

费米能级态密度

34.2614

总磁矩

10.0000

μB

其他信息

原型 ID

A2B3C12_5_spg155

分解产物

Np2(PO4)3

计算时间

2025-01-09 19:57:24

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: agm078663133).

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 agm078663133
data_agm078663133
_cell_length_a     9.62159
_cell_length_b     9.62159
_cell_length_c     9.62159
_cell_angle_alpha  57.46668
_cell_angle_beta   57.46668
_cell_angle_gamma  57.46668
_cell_volume       593.13049
_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
  Np1 Np 0.14477 0.14477 0.14477 1.00000
  Np2 Np 0.85523 0.85523 0.85523 1.00000
  Np3 Np 0.35523 0.35523 0.35523 1.00000
  Np4 Np 0.64477 0.64477 0.64477 1.00000
  P1 P 0.53462 0.25000 0.96538 1.00000
  P2 P 0.46538 0.75000 0.03462 1.00000
  P3 P 0.25000 0.96538 0.53462 1.00000
  P4 P 0.75000 0.03462 0.46538 1.00000
  P5 P 0.96538 0.53462 0.25000 1.00000
  P6 P 0.03462 0.46538 0.75000 1.00000
  O1 O 0.80251 0.56268 0.41512 1.00000
  O2 O 0.19749 0.43732 0.58488 1.00000
  O3 O 0.56268 0.41512 0.80251 1.00000
  O4 O 0.43732 0.58488 0.19749 1.00000
  O5 O 0.41512 0.80251 0.56268 1.00000
  O6 O 0.58488 0.19749 0.43732 1.00000
  O7 O 0.69749 0.08488 0.93732 1.00000
  O8 O 0.30251 0.91512 0.06268 1.00000
  O9 O 0.93732 0.69749 0.08488 1.00000
  O10 O 0.06268 0.30251 0.91512 1.00000
  O11 O 0.08488 0.93732 0.69749 1.00000
  O12 O 0.91512 0.06268 0.30251 1.00000
  O13 O 0.50599 0.26886 0.13006 1.00000
  O14 O 0.49401 0.73114 0.86994 1.00000
  O15 O 0.26886 0.13006 0.50599 1.00000
  O16 O 0.73114 0.86994 0.49401 1.00000
  O17 O 0.13006 0.50599 0.26886 1.00000
  O18 O 0.86994 0.49401 0.73114 1.00000
  O19 O 0.99401 0.36994 0.23114 1.00000
  O20 O 0.00599 0.63006 0.76886 1.00000
  O21 O 0.23114 0.99401 0.36994 1.00000
  O22 O 0.76886 0.00599 0.63006 1.00000
  O23 O 0.36994 0.23114 0.99401 1.00000
  O24 O 0.63006 0.76886 0.00599 1.00000

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