NaPNO8

Alexandria ALEX

Alex-ID: agm005282673 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

NaPNO8

Alex-ID

agm005282673

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

355.58

Å³

晶胞参数 a

5.8952

晶胞参数 b

7.5209

晶胞参数 c

8.9073

α 角

114.87

β 角

96.47

γ 角

89.81

组成

元素组成（原子分数）

组成信息

化学式

NaPNO8

2.00 · 9.1%

16.00 · 72.7%

能量与稳定性

凸包上方能量

0.5887

eV/atom

形成能

-0.9582

eV/atom

校正后总能量

-129.7737

原始总能量

-118.5371

电子结构

间接带隙

0.2121

直接带隙

0.2121

费米能级态密度

1.2552

总磁矩

4.0046

μB

其他信息

原型 ID

ABCD8_13_spg12

分解产物

NaPO4 NO4

计算时间

2023-05-09 07:27:22.533483

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: agm005282673).

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 agm005282673
data_agm005282673
_cell_length_a     5.89518
_cell_length_b     7.52092
_cell_length_c     8.90735
_cell_angle_alpha  114.87496
_cell_angle_beta   96.47110
_cell_angle_gamma  89.80524
_cell_volume       355.58127
_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
  Na1 Na 0.93689 0.21998 0.43969 1.00000
  Na2 Na 0.06311 0.78002 0.56031 1.00000
  P1 P 0.51197 0.62404 0.24599 1.00000
  P2 P 0.48803 0.37596 0.75401 1.00000
  N1 N 0.97821 0.05891 0.11818 1.00000
  N2 N 0.02179 0.94109 0.88182 1.00000
  O1 O 0.30966 0.56282 0.12196 1.00000
  O2 O 0.69034 0.43718 0.87804 1.00000
  O3 O 0.66199 0.44192 0.24388 1.00000
  O4 O 0.33801 0.55808 0.75612 1.00000
  O5 O 0.44668 0.71983 0.43982 1.00000
  O6 O 0.55332 0.28017 0.56018 1.00000
  O7 O 0.66035 0.80481 0.24486 1.00000
  O8 O 0.33965 0.19519 0.75514 1.00000
  O9 O 0.36514 0.22120 0.43999 1.00000
  O10 O 0.63486 0.77880 0.56001 1.00000
  O11 O 0.84799 0.48952 0.36974 1.00000
  O12 O 0.15201 0.51048 0.63026 1.00000
  O13 O 0.84678 0.88156 0.37025 1.00000
  O14 O 0.15322 0.11844 0.62975 1.00000
  O15 O 0.00672 0.12733 0.00125 1.00000
  O16 O 0.99328 0.87267 0.99875 1.00000

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