K4WO5

Alexandria ALEX

Alex-ID: agm005274907 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K4WO5

Alex-ID

agm005274907

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,134.87

Å³

晶胞参数 a

6.3963

晶胞参数 b

10.3972

晶胞参数 c

17.2377

α 角

94.33

β 角

92.46

γ 角

96.21

组成

元素组成（原子分数）

组成信息

化学式

K4WO5

24.00 · 40.0%

6.00 · 10.0%

30.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.0842

eV/atom

校正后总能量

-377.9682

原始总能量

-330.7935

电子结构

间接带隙

3.2396

直接带隙

3.2450

费米能级态密度

0.0000

总磁矩

0.1003

μB

其他信息

原型 ID

AB4C5_48_spg2

分解产物

K4WO5

计算时间

2023-04-17 03:16:41.217407

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: agm005274907).

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 agm005274907
data_agm005274907
_cell_length_a     6.39625
_cell_length_b     10.39718
_cell_length_c     17.23772
_cell_angle_alpha  94.32824
_cell_angle_beta   92.45673
_cell_angle_gamma  96.21092
_cell_volume       1134.87498
_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 0.44047 0.41941 0.08493 1.00000
  K2 K 0.55953 0.58059 0.91507 1.00000
  K3 K 0.73327 0.54120 0.55778 1.00000
  K4 K 0.26673 0.45880 0.44222 1.00000
  K5 K 0.95747 0.29533 0.99249 1.00000
  K6 K 0.04253 0.70467 0.00751 1.00000
  K7 K 0.51098 0.01114 0.67847 1.00000
  K8 K 0.48902 0.98886 0.32153 1.00000
  K9 K 0.42436 0.80259 0.49366 1.00000
  K10 K 0.57564 0.19741 0.50634 1.00000
  K11 K 0.95470 0.50235 0.17886 1.00000
  K12 K 0.04530 0.49765 0.82114 1.00000
  K13 K 0.06870 0.08674 0.40632 1.00000
  K14 K 0.93130 0.91326 0.59368 1.00000
  K15 K 0.23562 0.59621 0.65100 1.00000
  K16 K 0.76438 0.40379 0.34900 1.00000
  K17 K 0.94831 0.15861 0.78778 1.00000
  K18 K 0.05169 0.84139 0.21222 1.00000
  K19 K 0.74230 0.95128 0.93173 1.00000
  K20 K 0.25770 0.04872 0.06827 1.00000
  K21 K 0.78194 0.11439 0.15578 1.00000
  K22 K 0.21806 0.88561 0.84422 1.00000
  K23 K 0.42702 0.64829 0.28167 1.00000
  K24 K 0.57298 0.35171 0.71833 1.00000
  W1 W 0.72003 0.73383 0.74861 1.00000
  W2 W 0.27997 0.26617 0.25139 1.00000
  W3 W 0.10018 0.25766 0.59774 1.00000
  W4 W 0.89982 0.74234 0.40226 1.00000
  W5 W 0.56311 0.77366 0.09410 1.00000
  W6 W 0.43689 0.22634 0.90590 1.00000
  O1 O 0.15890 0.84098 0.37531 1.00000
  O2 O 0.84110 0.15902 0.62469 1.00000
  O3 O 0.31621 0.66247 0.12195 1.00000
  O4 O 0.68379 0.33753 0.87805 1.00000
  O5 O 0.64271 0.63251 0.42336 1.00000
  O6 O 0.35729 0.36749 0.57664 1.00000
  O7 O 0.42615 0.81893 0.00369 1.00000
  O8 O 0.57385 0.18107 0.99631 1.00000
  O9 O 0.71047 0.62560 0.08080 1.00000
  O10 O 0.28953 0.37440 0.91920 1.00000
  O11 O 0.59027 0.76081 0.64645 1.00000
  O12 O 0.40973 0.23919 0.35355 1.00000
  O13 O 0.85970 0.71893 0.85053 1.00000
  O14 O 0.14030 0.28107 0.14947 1.00000
  O15 O 0.82322 0.88148 0.07425 1.00000
  O16 O 0.17678 0.11852 0.92575 1.00000
  O17 O 0.12720 0.33958 0.69948 1.00000
  O18 O 0.87280 0.66042 0.30052 1.00000
  O19 O 0.84129 0.59100 0.70575 1.00000
  O20 O 0.15871 0.40900 0.29425 1.00000
  O21 O 0.04215 0.68037 0.48777 1.00000
  O22 O 0.95785 0.31963 0.51223 1.00000
  O23 O 0.77076 0.89447 0.42547 1.00000
  O24 O 0.22924 0.10553 0.57453 1.00000
  O25 O 0.86067 0.90395 0.75078 1.00000
  O26 O 0.13933 0.09605 0.24922 1.00000
  O27 O 0.45730 0.11992 0.81360 1.00000
  O28 O 0.54270 0.88008 0.18640 1.00000
  O29 O 0.45264 0.69497 0.78776 1.00000
  O30 O 0.54736 0.30503 0.21224 1.00000

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