Na8(NiO2)9

Alexandria ALEX

Alex-ID: agm005249351 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na8(NiO2)9

Alex-ID

agm005249351

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

367.57

Å³

晶胞参数 a

6.0587

晶胞参数 b

10.2306

晶胞参数 c

8.4475

α 角

119.97

β 角

105.61

γ 角

108.45

组成

元素组成（原子分数）

组成信息

化学式

Na8(NiO2)9

8.00 · 22.9%

9.00 · 25.7%

18.00 · 51.4%

能量与稳定性

凸包上方能量

0.0460

eV/atom

形成能

-1.1255

eV/atom

校正后总能量

-191.2482

原始总能量

-159.1309

电子结构

间接带隙

0.4380

直接带隙

0.5013

费米能级态密度

-0.1676

总磁矩

8.0000

μB

其他信息

原型 ID

A8B9C18_2_spg2

分解产物

NaNiO2 NiO NaO4

计算时间

2024-10-13 14:55:53

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: agm005249351).

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 agm005249351
data_agm005249351
_cell_length_a     6.05872
_cell_length_b     10.23061
_cell_length_c     8.44753
_cell_angle_alpha  119.97314
_cell_angle_beta   105.60786
_cell_angle_gamma  108.45032
_cell_volume       367.56723
_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 0.78212 0.34135 0.78208 1.00000
  Na2 Na 0.90341 0.70419 0.90573 1.00000
  Na3 Na 0.56605 0.67367 0.56641 1.00000
  Na4 Na 0.66483 0.99664 0.67231 1.00000
  Na5 Na 0.33517 0.00336 0.32769 1.00000
  Na6 Na 0.43395 0.32633 0.43359 1.00000
  Na7 Na 0.09659 0.29581 0.09427 1.00000
  Na8 Na 0.21788 0.65865 0.21792 1.00000
  Ni1 Ni 0.88878 0.66558 0.38779 1.00000
  Ni2 Ni 0.44399 0.33264 0.94023 1.00000
  Ni3 Ni 0.67185 0.00147 0.16535 1.00000
  Ni4 Ni 0.22213 0.66596 0.72220 1.00000
  Ni5 Ni 0.77787 0.33404 0.27780 1.00000
  Ni6 Ni 0.32815 0.99853 0.83465 1.00000
  Ni7 Ni 0.00000 0.00000 0.50000 1.00000
  Ni8 Ni 0.55601 0.66736 0.05977 1.00000
  Ni9 Ni 0.11122 0.33442 0.61221 1.00000
  O1 O 0.30348 0.21616 0.60786 1.00000
  O2 O 0.02646 0.77718 0.71224 1.00000
  O3 O 0.24773 0.44546 0.94069 1.00000
  O4 O 0.87605 0.89611 0.20370 1.00000
  O5 O 0.42330 0.55458 0.72888 1.00000
  O6 O 0.08655 0.55186 0.38901 1.00000
  O7 O 0.80619 0.11470 0.50271 1.00000
  O8 O 0.52883 0.88593 0.84019 1.00000
  O9 O 0.36289 0.78251 0.05653 1.00000
  O10 O 0.47117 0.11407 0.15981 1.00000
  O11 O 0.63711 0.21749 0.94347 1.00000
  O12 O 0.19381 0.88530 0.49729 1.00000
  O13 O 0.91345 0.44814 0.61099 1.00000
  O14 O 0.75227 0.55454 0.05931 1.00000
  O15 O 0.57670 0.44542 0.27112 1.00000
  O16 O 0.12395 0.10389 0.79630 1.00000
  O17 O 0.97354 0.22282 0.28776 1.00000
  O18 O 0.69652 0.78384 0.39214 1.00000

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