Na2V3Fe(SO4)6

Alexandria ALEX

Alex-ID: agm010987586 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Na2V3Fe(SO4)6

Alex-ID

agm010987586

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

493.54

Å³

晶胞参数 a

8.7010

晶胞参数 b

8.7781

晶胞参数 c

8.9431

α 角

90.13

β 角

118.33

γ 角

120.11

组成

元素组成（原子分数）

组成信息

化学式

Na2V3Fe(SO4)6

2.00 · 5.6%

3.00 · 8.3%

1.00 · 2.8%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0194

eV/atom

形成能

-2.1873

eV/atom

校正后总能量

-260.9615

原始总能量

-232.3468

电子结构

间接带隙

0.3122

直接带隙

0.3145

费米能级态密度

2.2259

总磁矩

11.0000

μB

其他信息

原型 ID

AB2C3D6E24_16_spg1

分解产物

NaV3Fe(SO4)6 NaV(SO4)2 V3O5 V5S8 FeSO4

计算时间

2024-12-07 18:51:20

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: agm010987586).

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 agm010987586
data_agm010987586
_cell_length_a     8.70096
_cell_length_b     8.77810
_cell_length_c     8.94306
_cell_angle_alpha  90.13141
_cell_angle_beta   118.32574
_cell_angle_gamma  120.11154
_cell_volume       493.54051
_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 0.12979 0.24617 0.77865 1.00000
  Na2 Na 0.99742 0.52532 0.50195 1.00000
  V1 V 0.68842 0.84730 0.54927 1.00000
  V2 V 0.70086 0.35662 0.05828 1.00000
  V3 V 0.27600 0.13893 0.43710 1.00000
  Fe1 Fe 0.29709 0.65726 0.95704 1.00000
  S1 S 0.48339 0.52511 0.74806 1.00000
  S2 S 0.18937 0.75042 0.24874 1.00000
  S3 S 0.79981 0.06351 0.26090 1.00000
  S4 S 0.20032 0.94993 0.73903 1.00000
  S5 S 0.77697 0.25168 0.74554 1.00000
  S6 S 0.49240 0.45585 0.24486 1.00000
  O1 O 0.61685 0.65429 0.69304 1.00000
  O2 O 0.32387 0.33208 0.61556 1.00000
  O3 O 0.36684 0.76146 0.40661 1.00000
  O4 O 0.97872 0.06981 0.26951 1.00000
  O5 O 0.80283 0.31006 0.91694 1.00000
  O6 O 0.35290 0.57728 0.76579 1.00000
  O7 O 0.21465 0.93167 0.26644 1.00000
  O8 O 0.82755 0.24457 0.23994 1.00000
  O9 O 0.59993 0.90760 0.10638 1.00000
  O10 O 0.35031 0.45840 0.06732 1.00000
  O11 O 0.99017 0.60650 0.23934 1.00000
  O12 O 0.81241 0.05615 0.43171 1.00000
  O13 O 0.19195 0.95785 0.56805 1.00000
  O14 O 0.96416 0.40179 0.74644 1.00000
  O15 O 0.62098 0.51540 0.92464 1.00000
  O16 O 0.39909 0.11722 0.89125 1.00000
  O17 O 0.18438 0.77838 0.76446 1.00000
  O18 O 0.77044 0.08062 0.73501 1.00000
  O19 O 0.61867 0.39350 0.22885 1.00000
  O20 O 0.16889 0.69684 0.08101 1.00000
  O21 O 0.02188 0.94588 0.72483 1.00000
  O22 O 0.58438 0.22557 0.58954 1.00000
  O23 O 0.64701 0.64211 0.37701 1.00000
  O24 O 0.35849 0.32056 0.30011 1.00000

获取直接链接