NaV3Ni(SO4)6

Alexandria ALEX

Alex-ID: agm010331003 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

NaV3Ni(SO4)6

Alex-ID

agm010331003

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

462.88

Å³

晶胞参数 a

8.3952

晶胞参数 b

8.3945

晶胞参数 c

8.9724

α 角

90.05

β 角

117.69

γ 角

119.86

组成

元素组成（原子分数）

组成信息

化学式

NaV3Ni(SO4)6

1.00 · 2.9%

3.00 · 8.6%

1.00 · 2.9%

6.00 · 17.1%

24.00 · 68.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.1371

eV/atom

校正后总能量

-253.0191

原始总能量

-224.9734

电子结构

间接带隙

1.9146

直接带隙

1.9146

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

ABC3D6E24_6_spg1

分解产物

NaV3Ni(SO4)6

计算时间

2024-12-09 04:29:00

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: agm010331003).

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 agm010331003
data_agm010331003
_cell_length_a     8.39519
_cell_length_b     8.39448
_cell_length_c     8.97243
_cell_angle_alpha  90.04610
_cell_angle_beta   117.68644
_cell_angle_gamma  119.85797
_cell_volume       462.88292
_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 0.01145 0.50954 0.50244 1.00000
  V1 V 0.30504 0.65603 0.94489 1.00000
  V2 V 0.71694 0.36230 0.06060 1.00000
  V3 V 0.30918 0.15718 0.45080 1.00000
  Ni1 Ni 0.71162 0.86051 0.55366 1.00000
  S1 S 0.80227 0.05353 0.25848 1.00000
  S2 S 0.51726 0.47434 0.25635 1.00000
  S3 S 0.79942 0.25999 0.75001 1.00000
  S4 S 0.50733 0.54548 0.75087 1.00000
  S5 S 0.21977 0.96588 0.74964 1.00000
  S6 S 0.22310 0.75691 0.25834 1.00000
  O1 O 0.38692 0.49379 0.08395 1.00000
  O2 O 0.20062 0.70937 0.08693 1.00000
  O3 O 0.73912 0.06249 0.71405 1.00000
  O4 O 0.63620 0.28692 0.60764 1.00000
  O5 O 0.36041 0.33591 0.29954 1.00000
  O6 O 0.76485 0.04265 0.40380 1.00000
  O7 O 0.60898 0.90282 0.09054 1.00000
  O8 O 0.00970 0.39758 0.76381 1.00000
  O9 O 0.98373 0.03515 0.29819 1.00000
  O10 O 0.63223 0.39405 0.23394 1.00000
  O11 O 0.86005 0.24866 0.23554 1.00000
  O12 O 0.68669 0.65961 0.39627 1.00000
  O13 O 0.33732 0.35452 0.61127 1.00000
  O14 O 0.16507 0.76957 0.76711 1.00000
  O15 O 0.38263 0.61687 0.76784 1.00000
  O16 O 0.04337 0.98543 0.71323 1.00000
  O17 O 0.00728 0.62375 0.23767 1.00000
  O18 O 0.42005 0.11234 0.91722 1.00000
  O19 O 0.26152 0.98070 0.60353 1.00000
  O20 O 0.66233 0.68158 0.70915 1.00000
  O21 O 0.38022 0.73027 0.40141 1.00000
  O22 O 0.28497 0.95826 0.29643 1.00000
  O23 O 0.82722 0.31773 0.92199 1.00000
  O24 O 0.62894 0.52099 0.92330 1.00000

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