V7Ni(SO4)12

Alexandria ALEX

Alex-ID: agm009014597 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

V7Ni(SO4)12

Alex-ID

agm009014597

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

916.72

Å³

晶胞参数 a

8.3878

晶胞参数 b

8.9734

晶胞参数 c

14.8467

α 角

70.04

β 角

73.41

γ 角

61.99

组成

元素组成（原子分数）

组成信息

化学式

V7Ni(SO4)12

7.00 · 10.3%

1.00 · 1.5%

12.00 · 17.6%

48.00 · 70.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.1424

eV/atom

校正后总能量

-502.8194

原始总能量

-447.2100

电子结构

间接带隙

0.9356

直接带隙

0.9362

费米能级态密度

-0.1831

总磁矩

15.0000

μB

其他信息

原型 ID

AB7C12D48_2_spg1

分解产物

V7Ni(SO4)12

计算时间

2024-12-19 01:58:54.908532

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: agm009014597).

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 agm009014597
data_agm009014597
_cell_length_a     8.38783
_cell_length_b     8.97341
_cell_length_c     14.84673
_cell_angle_alpha  70.03581
_cell_angle_beta   73.41396
_cell_angle_gamma  61.99344
_cell_volume       916.72051
_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
  V1 V 0.22538 0.62799 0.92516 1.00000
  V2 V 0.53088 0.11486 0.82400 1.00000
  V3 V 0.72416 0.12107 0.42240 1.00000
  V4 V 0.96798 0.39130 0.67347 1.00000
  V5 V 0.27399 0.87529 0.57700 1.00000
  V6 V 0.46337 0.88428 0.18118 1.00000
  V7 V 0.77256 0.37591 0.07491 1.00000
  Ni1 Ni 0.03903 0.60718 0.32178 1.00000
  S1 S 0.27008 0.98204 0.76825 1.00000
  S2 S 0.77609 0.47234 0.27235 1.00000
  S3 S 0.83589 0.12330 0.62449 1.00000
  S4 S 0.66425 0.38115 0.87148 1.00000
  S5 S 0.73200 0.72837 0.51763 1.00000
  S6 S 0.23064 0.23380 0.02192 1.00000
  S7 S 0.76763 0.77070 0.98185 1.00000
  S8 S 0.27426 0.26887 0.47772 1.00000
  S9 S 0.33420 0.62588 0.12496 1.00000
  S10 S 0.16080 0.87269 0.37636 1.00000
  S11 S 0.22679 0.52146 0.73246 1.00000
  S12 S 0.72559 0.01746 0.23226 1.00000
  O1 O 0.34727 0.13862 0.94571 1.00000
  O2 O 0.36514 0.33859 0.74441 1.00000
  O3 O 0.17974 0.86883 0.83530 1.00000
  O4 O 0.69198 0.34858 0.34374 1.00000
  O5 O 0.68687 0.08188 0.69210 1.00000
  O6 O 0.35067 0.93273 0.67382 1.00000
  O7 O 0.84676 0.42279 0.17870 1.00000
  O8 O 0.80834 0.16138 0.52273 1.00000
  O9 O 0.48808 0.53624 0.85736 1.00000
  O10 O 0.98003 0.02630 0.35846 1.00000
  O11 O 0.53928 0.78485 0.51021 1.00000
  O12 O 0.03794 0.29352 0.01086 1.00000
  O13 O 0.66213 0.23268 0.85026 1.00000
  O14 O 0.83753 0.28009 0.63596 1.00000
  O15 O 0.41857 0.96513 0.81029 1.00000
  O16 O 0.92473 0.45294 0.31300 1.00000
  O17 O 0.69864 0.32628 0.97277 1.00000
  O18 O 0.77162 0.62489 0.61672 1.00000
  O19 O 0.26641 0.11661 0.11819 1.00000
  O20 O 0.85113 0.63201 0.44553 1.00000
  O21 O 0.86244 0.83901 0.24692 1.00000
  O22 O 0.81044 0.42843 0.80384 1.00000
  O23 O 0.76464 0.88920 0.50289 1.00000
  O24 O 0.27167 0.38408 0.01069 1.00000
  O25 O 0.73098 0.61934 0.99080 1.00000
  O26 O 0.23288 0.11758 0.49244 1.00000
  O27 O 0.18766 0.57962 0.18835 1.00000
  O28 O 0.12936 0.16384 0.75369 1.00000
  O29 O 0.16047 0.36556 0.55400 1.00000
  O30 O 0.72702 0.88877 0.88541 1.00000
  O31 O 0.24450 0.38038 0.38108 1.00000
  O32 O 0.31033 0.67983 0.02131 1.00000
  O33 O 0.07545 0.54264 0.69107 1.00000
  O34 O 0.56655 0.03856 0.19668 1.00000
  O35 O 0.16649 0.72054 0.35841 1.00000
  O36 O 0.33380 0.77754 0.14600 1.00000
  O37 O 0.46971 0.20622 0.49090 1.00000
  O38 O 0.95954 0.71628 0.99097 1.00000
  O39 O 0.01038 0.96946 0.64414 1.00000
  O40 O 0.51329 0.47287 0.14073 1.00000
  O41 O 0.18675 0.83233 0.47798 1.00000
  O42 O 0.15178 0.56692 0.82793 1.00000
  O43 O 0.64530 0.07280 0.32777 1.00000
  O44 O 0.30191 0.92874 0.30880 1.00000
  O45 O 0.31824 0.63416 0.66559 1.00000
  O46 O 0.80818 0.13544 0.16378 1.00000
  O47 O 0.62507 0.64738 0.26300 1.00000
  O48 O 0.64922 0.86288 0.05864 1.00000

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