V3Pt(SO4)6

Alexandria ALEX

Alex-ID: agm021014759 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

V3Pt(SO4)6

Alex-ID

agm021014759

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

463.66

Å³

晶胞参数 a

8.3242

晶胞参数 b

8.3851

晶胞参数 c

9.0173

α 角

61.61

β 角

63.10

γ 角

60.99

组成

元素组成（原子分数）

组成信息

化学式

V3Pt(SO4)6

3.00 · 8.8%

1.00 · 2.9%

6.00 · 17.6%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.0120

eV/atom

形成能

-2.0181

eV/atom

校正后总能量

-245.8200

原始总能量

-219.9383

电子结构

间接带隙

0.8393

直接带隙

0.9129

费米能级态密度

-0.1454

总磁矩

7.0000

μB

其他信息

原型 ID

AB3C6D24_0_spg146

分解产物

V2(SO4)3 Pt(SO4)2 Pt

计算时间

2024-12-24 18:10:25

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: agm021014759).

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 agm021014759
data_agm021014759
_cell_length_a     8.32424
_cell_length_b     8.38514
_cell_length_c     9.01728
_cell_angle_alpha  61.61109
_cell_angle_beta   63.10084
_cell_angle_gamma  60.98710
_cell_volume       463.66376
_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 0.35521 0.35554 0.93277 1.00000
  V2 V 0.64599 0.64583 0.06056 1.00000
  V3 V 0.84722 0.85033 0.45140 1.00000
  Pt1 Pt 0.15701 0.14855 0.54376 1.00000
  S1 S 0.74017 0.46754 0.75729 1.00000
  S2 S 0.96287 0.24994 0.25031 1.00000
  S3 S 0.54689 0.95269 0.24244 1.00000
  S4 S 0.46135 0.04677 0.74243 1.00000
  S5 S 0.04438 0.74968 0.74597 1.00000
  S6 S 0.24761 0.53602 0.25628 1.00000
  O1 O 0.51641 0.11059 0.07530 1.00000
  O2 O 0.27568 0.50459 0.09765 1.00000
  O3 O 0.94002 0.33897 0.72629 1.00000
  O4 O 0.71098 0.66211 0.61745 1.00000
  O5 O 0.97429 0.29161 0.39054 1.00000
  O6 O 0.67932 0.97905 0.28988 1.00000
  O7 O 0.11606 0.28631 0.08250 1.00000
  O8 O 0.60964 0.38875 0.76540 1.00000
  O9 O 0.98360 0.04591 0.30606 1.00000
  O10 O 0.63773 0.76345 0.21341 1.00000
  O11 O 0.77292 0.38024 0.22576 1.00000
  O12 O 0.36461 0.94910 0.38359 1.00000
  O13 O 0.64107 0.03486 0.59452 1.00000
  O14 O 0.23759 0.62102 0.76695 1.00000
  O15 O 0.37886 0.23873 0.76144 1.00000
  O16 O 0.00993 0.95536 0.71349 1.00000
  O17 O 0.38323 0.62227 0.22388 1.00000
  O18 O 0.89812 0.69322 0.91119 1.00000
  O19 O 0.31846 0.00681 0.71692 1.00000
  O20 O 0.02740 0.72805 0.60034 1.00000
  O21 O 0.29505 0.34478 0.40310 1.00000
  O22 O 0.04759 0.66262 0.31034 1.00000
  O23 O 0.67692 0.49281 0.93122 1.00000
  O24 O 0.49582 0.89588 0.90960 1.00000

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