Np(PO3)3

Alexandria ALEX

Alex-ID: agm022583786 · 空间群: C222_1 (#20)

Alexandria Database API

基础信息

化学式

Np(PO3)3

Alex-ID

agm022583786

元素数

位点数

空间群

C222_1 (#20)

晶系

orthorhombic

体积

365.11

Å³

晶胞参数 a

7.1394

晶胞参数 b

7.1394

晶胞参数 c

7.4317

α 角

90.00

β 角

90.00

γ 角

105.45

组成

元素组成（原子分数）

组成信息

化学式

Np(PO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0398

eV/atom

形成能

-2.7943

eV/atom

校正后总能量

-220.2396

原始总能量

-207.5984

电子结构

间接带隙

0.1950

直接带隙

0.1950

费米能级态密度

7.5094

总磁矩

8.0000

μB

其他信息

原型 ID

AB3C9_48_spg20

分解产物

Np(PO3)4 NpP2O7 P

计算时间

2025-01-03 06:48:06

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: agm022583786).

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 agm022583786
data_agm022583786
_cell_length_a     7.13939
_cell_length_b     7.13939
_cell_length_c     7.43172
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.45361
_cell_volume       365.10611
_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 0.12812 0.12812 0.00000 1.00000
  Np2 Np 0.87188 0.87188 0.50000 1.00000
  P1 P 0.33258 0.68461 0.45289 1.00000
  P2 P 0.66742 0.31539 0.95289 1.00000
  P3 P 0.31539 0.66742 0.04711 1.00000
  P4 P 0.68461 0.33258 0.54711 1.00000
  P5 P 0.74897 0.74897 0.00000 1.00000
  P6 P 0.25103 0.25103 0.50000 1.00000
  O1 O 0.82801 0.86375 0.16796 1.00000
  O2 O 0.17199 0.13625 0.66796 1.00000
  O3 O 0.13625 0.17199 0.33204 1.00000
  O4 O 0.86375 0.82801 0.83204 1.00000
  O5 O 0.37297 0.62703 0.25000 1.00000
  O6 O 0.62703 0.37297 0.75000 1.00000
  O7 O 0.21682 0.82648 0.03724 1.00000
  O8 O 0.78318 0.17352 0.53724 1.00000
  O9 O 0.17352 0.78318 0.46276 1.00000
  O10 O 0.82648 0.21682 0.96276 1.00000
  O11 O 0.47020 0.25201 0.45921 1.00000
  O12 O 0.52980 0.74799 0.95921 1.00000
  O13 O 0.74799 0.52980 0.04079 1.00000
  O14 O 0.25201 0.47020 0.54079 1.00000
  O15 O 0.47446 0.21958 0.03551 1.00000
  O16 O 0.52554 0.78042 0.53551 1.00000
  O17 O 0.78042 0.52554 0.46449 1.00000
  O18 O 0.21958 0.47446 0.96449 1.00000

获取直接链接