Na3Ni2(As2O7)2

Alexandria ALEX

Alex-ID: agm009396014 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Na3Ni2(As2O7)2

Alex-ID

agm009396014

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

317.06

Å³

晶胞参数 a

5.2035

晶胞参数 b

7.5255

晶胞参数 c

8.3979

α 角

89.77

β 角

88.83

γ 角

74.65

组成

元素组成（原子分数）

组成信息

化学式

Na3Ni2(As2O7)2

3.00 · 13.0%

2.00 · 8.7%

4.00 · 17.4%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.0631

eV/atom

形成能

-1.6320

eV/atom

校正后总能量

-141.0746

原始总能量

-126.9146

电子结构

间接带隙

0.0251

直接带隙

0.0251

费米能级态密度

7.3792

总磁矩

2.8931

μB

其他信息

原型 ID

A2B3C4D14_16_spg1

分解产物

NaAsO3 NaNiAsO4 NaO4 Ni(AsO3)2

计算时间

2024-04-08 16:08:13

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: agm009396014).

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

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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 agm009396014
data_agm009396014
_cell_length_a     5.20351
_cell_length_b     7.52552
_cell_length_c     8.39788
_cell_angle_alpha  89.77127
_cell_angle_beta   88.83029
_cell_angle_gamma  74.65149
_cell_volume       317.05803
_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 0.17285 0.28671 0.10106 1.00000
  Na2 Na 0.32791 0.93568 0.80530 1.00000
  Na3 Na 0.84099 0.71632 0.57823 1.00000
  Ni1 Ni 0.21719 0.27034 0.49691 1.00000
  Ni2 Ni 0.78868 0.72563 0.00407 1.00000
  As1 As 0.38878 0.50176 0.80962 1.00000
  As2 As 0.23129 0.88651 0.23346 1.00000
  As3 As 0.76700 0.11416 0.72248 1.00000
  As4 As 0.60958 0.49255 0.31619 1.00000
  O1 O 0.04805 0.18536 0.69001 1.00000
  O2 O 0.11853 0.08923 0.33580 1.00000
  O3 O 0.15499 0.54914 0.95725 1.00000
  O4 O 0.27290 0.49397 0.62177 1.00000
  O5 O 0.39588 0.35568 0.31056 1.00000
  O6 O 0.56989 0.07640 0.57437 1.00000
  O7 O 0.56295 0.26914 0.86618 1.00000
  O8 O 0.43015 0.72751 0.37148 1.00000
  O9 O 0.41897 0.91429 0.07057 1.00000
  O10 O 0.59827 0.64272 0.80659 1.00000
  O11 O 0.72893 0.50046 0.12621 1.00000
  O12 O 0.84141 0.44747 0.45856 1.00000
  O13 O 0.87565 0.91056 0.82458 1.00000
  O14 O 0.95103 0.81591 0.19906 1.00000

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