P6Ru(WO8)3

Alexandria ALEX

Alex-ID: agm021003516 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

P6Ru(WO8)3

Alex-ID

agm021003516

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

484.74

Å³

晶胞参数 a

8.9984

晶胞参数 b

8.9984

晶胞参数 c

8.9984

α 角

57.43

β 角

57.43

γ 角

57.43

组成

元素组成（原子分数）

组成信息

化学式

P6Ru(WO8)3

6.00 · 17.6%

1.00 · 2.9%

3.00 · 8.8%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.4031

eV/atom

校正后总能量

-281.2973

原始总能量

-251.3894

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.2319

总磁矩

2.0000

μB

其他信息

原型 ID

AB3C6D24_0_spg146

分解产物

P6Ru(WO8)3

计算时间

2024-12-31 20:46:09

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: agm021003516).

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 agm021003516
data_agm021003516
_cell_length_a     8.99842
_cell_length_b     8.99842
_cell_length_c     8.99842
_cell_angle_alpha  57.42960
_cell_angle_beta   57.42960
_cell_angle_gamma  57.42960
_cell_volume       484.74014
_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
  P1 P 0.47299 0.03370 0.74602 1.00000
  P2 P 0.74602 0.47299 0.03370 1.00000
  P3 P 0.03370 0.74602 0.47299 1.00000
  P4 P 0.96508 0.24438 0.53912 1.00000
  P5 P 0.24438 0.53912 0.96508 1.00000
  P6 P 0.53912 0.96508 0.24438 1.00000
  Ru1 Ru 0.85316 0.85316 0.85316 1.00000
  W1 W 0.14513 0.14513 0.14513 1.00000
  W2 W 0.35669 0.35669 0.35669 1.00000
  W3 W 0.64196 0.64196 0.64196 1.00000
  O1 O 0.51012 0.12481 0.29118 1.00000
  O2 O 0.12481 0.29118 0.51012 1.00000
  O3 O 0.31793 0.02704 0.93834 1.00000
  O4 O 0.29118 0.51012 0.12481 1.00000
  O5 O 0.41355 0.22300 0.59124 1.00000
  O6 O 0.66072 0.01603 0.72954 1.00000
  O7 O 0.93834 0.31793 0.02704 1.00000
  O8 O 0.59124 0.41355 0.22300 1.00000
  O9 O 0.22300 0.59124 0.41355 1.00000
  O10 O 0.98545 0.26189 0.35061 1.00000
  O11 O 0.97563 0.04996 0.69214 1.00000
  O12 O 0.26189 0.35061 0.98545 1.00000
  O13 O 0.72954 0.66072 0.01603 1.00000
  O14 O 0.02704 0.93834 0.31793 1.00000
  O15 O 0.01603 0.72954 0.66072 1.00000
  O16 O 0.77573 0.39962 0.59941 1.00000
  O17 O 0.39962 0.59941 0.77573 1.00000
  O18 O 0.04996 0.69214 0.97563 1.00000
  O19 O 0.35061 0.98545 0.26189 1.00000
  O20 O 0.59941 0.77573 0.39962 1.00000
  O21 O 0.69791 0.49868 0.87744 1.00000
  O22 O 0.69214 0.97563 0.04996 1.00000
  O23 O 0.87744 0.69791 0.49868 1.00000
  O24 O 0.49868 0.87744 0.69791 1.00000

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