K8Sc(WO4)6

Alexandria ALEX

Alex-ID: agm021449593 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

K8Sc(WO4)6

Alex-ID

agm021449593

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

698.70

Å³

晶胞参数 a

10.8443

晶胞参数 b

10.8443

晶胞参数 c

7.7440

α 角

80.06

β 角

80.06

γ 角

124.34

组成

元素组成（原子分数）

组成信息

化学式

K8Sc(WO4)6

8.00 · 20.5%

1.00 · 2.6%

6.00 · 15.4%

24.00 · 61.5%

能量与稳定性

凸包上方能量

0.0606

eV/atom

形成能

-2.2969

eV/atom

校正后总能量

-301.4453

原始总能量

-258.4843

电子结构

间接带隙

0.5618

直接带隙

0.5826

费米能级态密度

-1.3213

总磁矩

1.1845

μB

其他信息

原型 ID

AB6C8D24_0_spg12

分解产物

K3ScW2O9 KO4 K2W2O7 K2WO4

计算时间

2024-11-11 13:00:18.328072

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: agm021449593).

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 agm021449593
data_agm021449593
_cell_length_a     10.84431
_cell_length_b     10.84431
_cell_length_c     7.74402
_cell_angle_alpha  80.05945
_cell_angle_beta   80.05945
_cell_angle_gamma  124.33638
_cell_volume       698.70134
_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
  K1 K 0.79659 0.79659 0.68303 1.00000
  K2 K 0.13625 0.49249 0.08563 1.00000
  K3 K 0.67392 0.32608 0.50000 1.00000
  K4 K 0.20341 0.20341 0.31697 1.00000
  K5 K 0.86375 0.50751 0.91437 1.00000
  K6 K 0.32608 0.67392 0.50000 1.00000
  K7 K 0.49249 0.13625 0.08563 1.00000
  K8 K 0.50751 0.86375 0.91437 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  W1 W 0.75041 0.06120 0.30086 1.00000
  W2 W 0.24959 0.93880 0.69914 1.00000
  W3 W 0.41826 0.41826 0.75410 1.00000
  W4 W 0.93880 0.24959 0.69914 1.00000
  W5 W 0.06120 0.75041 0.30086 1.00000
  W6 W 0.58174 0.58174 0.24590 1.00000
  O1 O 0.07002 0.91984 0.80521 1.00000
  O2 O 0.40604 0.07263 0.77694 1.00000
  O3 O 0.91984 0.07002 0.80521 1.00000
  O4 O 0.78112 0.24721 0.22504 1.00000
  O5 O 0.92998 0.08016 0.19479 1.00000
  O6 O 0.21888 0.75279 0.77496 1.00000
  O7 O 0.02245 0.31490 0.44846 1.00000
  O8 O 0.57991 0.42709 0.19024 1.00000
  O9 O 0.68510 0.97755 0.55154 1.00000
  O10 O 0.24721 0.78112 0.22504 1.00000
  O11 O 0.92737 0.59396 0.22306 1.00000
  O12 O 0.42009 0.57291 0.80976 1.00000
  O13 O 0.23074 0.23074 0.91058 1.00000
  O14 O 0.75279 0.21888 0.77496 1.00000
  O15 O 0.97755 0.68510 0.55154 1.00000
  O16 O 0.42709 0.57991 0.19024 1.00000
  O17 O 0.31490 0.02245 0.44846 1.00000
  O18 O 0.07263 0.40604 0.77694 1.00000
  O19 O 0.59396 0.92737 0.22306 1.00000
  O20 O 0.61207 0.61207 0.47959 1.00000
  O21 O 0.76926 0.76926 0.08942 1.00000
  O22 O 0.08016 0.92998 0.19479 1.00000
  O23 O 0.38793 0.38793 0.52041 1.00000
  O24 O 0.57291 0.42009 0.80976 1.00000

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