V7Fe(SO4)12

Alexandria ALEX

Alex-ID: agm009013240 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

V7Fe(SO4)12

Alex-ID

agm009013240

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

922.84

Å³

晶胞参数 a

8.3963

晶胞参数 b

8.9726

晶胞参数 c

14.8887

α 角

94.23

β 角

106.40

γ 角

117.87

组成

元素组成（原子分数）

组成信息

化学式

V7Fe(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

-2.1783

eV/atom

校正后总能量

-507.9380

原始总能量

-451.7595

电子结构

间接带隙

1.6111

直接带隙

1.6113

费米能级态密度

-0.0001

总磁矩

19.0000

μB

其他信息

原型 ID

AB7C12D48_2_spg1

分解产物

V7Fe(SO4)12

计算时间

2025-01-07 18:08:04.091374

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: agm009013240).

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 agm009013240
data_agm009013240
_cell_length_a     8.39629
_cell_length_b     8.97263
_cell_length_c     14.88866
_cell_angle_alpha  94.23288
_cell_angle_beta   106.39678
_cell_angle_gamma  117.86745
_cell_volume       922.83664
_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 0.85013 0.62495 0.07390 1.00000
  V2 V 0.64619 0.11286 0.17727 1.00000
  V3 V 0.85001 0.12596 0.57447 1.00000
  V4 V 0.35516 0.38710 0.32181 1.00000
  V5 V 0.14995 0.87518 0.42535 1.00000
  V6 V 0.35506 0.88728 0.82195 1.00000
  V7 V 0.14921 0.37455 0.92416 1.00000
  Fe1 Fe 0.64507 0.61179 0.67713 1.00000
  S1 S 0.95887 0.97904 0.23116 1.00000
  S2 S 0.95752 0.47921 0.73089 1.00000
  S3 S 0.53655 0.12318 0.37406 1.00000
  S4 S 0.46278 0.37645 0.12548 1.00000
  S5 S 0.74918 0.73263 0.48030 1.00000
  S6 S 0.74957 0.23284 0.97899 1.00000
  S7 S 0.25342 0.77032 0.01975 1.00000
  S8 S 0.25290 0.27041 0.51993 1.00000
  S9 S 0.53681 0.62300 0.87295 1.00000
  S10 S 0.46359 0.87662 0.62573 1.00000
  S11 S 0.03997 0.51939 0.26826 1.00000
  S12 S 0.03948 0.01887 0.76791 1.00000
  O1 O 0.71034 0.14211 0.05597 1.00000
  O2 O 0.88869 0.33797 0.25821 1.00000
  O3 O 0.97668 0.86354 0.16321 1.00000
  O4 O 0.97790 0.36534 0.66314 1.00000
  O5 O 0.61635 0.07749 0.30759 1.00000
  O6 O 0.97855 0.93282 0.32593 1.00000
  O7 O 0.97515 0.43069 0.82507 1.00000
  O8 O 0.66999 0.17629 0.47527 1.00000
  O9 O 0.65257 0.53043 0.13904 1.00000
  O10 O 0.65260 0.03219 0.63996 1.00000
  O11 O 0.95205 0.79070 0.49088 1.00000
  O12 O 0.95265 0.29121 0.98975 1.00000
  O13 O 0.48509 0.22715 0.14727 1.00000
  O14 O 0.51585 0.27419 0.35389 1.00000
  O15 O 0.76635 0.96117 0.19236 1.00000
  O16 O 0.76550 0.46177 0.69067 1.00000
  O17 O 0.32643 0.32187 0.02499 1.00000
  O18 O 0.61670 0.61403 0.38477 1.00000
  O19 O 0.61735 0.11427 0.88344 1.00000
  O20 O 0.70930 0.64112 0.55728 1.00000
  O21 O 0.88735 0.83772 0.75633 1.00000
  O22 O 0.38714 0.42600 0.19356 1.00000
  O23 O 0.71953 0.88331 0.48921 1.00000
  O24 O 0.72001 0.38372 0.98783 1.00000
  O25 O 0.28074 0.61871 0.00792 1.00000
  O26 O 0.28128 0.11918 0.51010 1.00000
  O27 O 0.61561 0.57722 0.80556 1.00000
  O28 O 0.11120 0.15929 0.24266 1.00000
  O29 O 0.29561 0.36491 0.44431 1.00000
  O30 O 0.38779 0.88438 0.11658 1.00000
  O31 O 0.38740 0.38793 0.61599 1.00000
  O32 O 0.67141 0.67624 0.97385 1.00000
  O33 O 0.23277 0.53830 0.30653 1.00000
  O34 O 0.23254 0.03812 0.80653 1.00000
  O35 O 0.48809 0.72801 0.64625 1.00000
  O36 O 0.51566 0.77381 0.85308 1.00000
  O37 O 0.05109 0.21437 0.50976 1.00000
  O38 O 0.05166 0.71435 0.00970 1.00000
  O39 O 0.34550 0.96905 0.35923 1.00000
  O40 O 0.34637 0.46850 0.85831 1.00000
  O41 O 0.32752 0.82262 0.52503 1.00000
  O42 O 0.01757 0.56329 0.17278 1.00000
  O43 O 0.01881 0.06515 0.67306 1.00000
  O44 O 0.38542 0.92333 0.69331 1.00000
  O45 O 0.02137 0.63446 0.33586 1.00000
  O46 O 0.02100 0.13388 0.83587 1.00000
  O47 O 0.11033 0.65988 0.74384 1.00000
  O48 O 0.29769 0.86752 0.94527 1.00000

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