K2W3O10
Alexandria ALEXAlex-ID: agm006233299 · 空间群: P2/m (#10)
基础信息
化学式
K2W3O10
Alex-ID
agm006233299
元素数
3
位点数
90
空间群
P2/m (#10)
晶系
monoclinic
体积
1,376.00
ų
晶胞参数 a
3.8694
Å
晶胞参数 b
11.3262
Å
晶胞参数 c
33.2677
Å
α 角
70.70
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
K2W3O10
K
12.00 · 13.3%
W
18.00 · 20.0%
O
60.00 · 66.7%
能量与稳定性
凸包上方能量
0.0040
eV/atom
形成能
-2.2509
eV/atom
校正后总能量
-746.4600
eV
原始总能量
-626.0045
eV
电子结构
间接带隙
1.1957
eV
直接带隙
1.7616
eV
费米能级态密度
-0.0122
总磁矩
0.0000
μB
其他信息
原型 ID
A2B3C10_151_spg10
分解产物
K2W4O13 K2W2O7
计算时间
2024-10-31 08:40:41
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: agm006233299).
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 agm006233299
data_agm006233299
_cell_length_a 3.86939
_cell_length_b 11.32621
_cell_length_c 33.26770
_cell_angle_alpha 70.69580
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1376.00178
_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 0.50221 0.34646 0.04740 1.00000
K2 K 0.49794 0.70700 0.65266 1.00000
K3 K 0.50634 0.10932 0.15018 1.00000
K4 K 0.50634 0.89068 0.34982 1.00000
K5 K 0.49794 0.29300 0.84734 1.00000
K6 K 0.50221 0.65354 0.45260 1.00000
K7 K 0.49779 0.34646 0.54740 1.00000
K8 K 0.50206 0.70700 0.15266 1.00000
K9 K 0.49366 0.10932 0.65018 1.00000
K10 K 0.49366 0.89068 0.84982 1.00000
K11 K 0.50206 0.29300 0.34734 1.00000
K12 K 0.49779 0.65354 0.95260 1.00000
W1 W 0.99497 0.60060 0.84901 1.00000
W2 W 0.00123 0.99708 0.44859 1.00000
W3 W 0.00667 0.15269 0.26426 1.00000
W4 W 0.99881 0.70613 0.55375 1.00000
W5 W 0.99869 0.50000 0.75000 1.00000
W6 W 0.99881 0.29387 0.94625 1.00000
W7 W 0.99497 0.39940 0.65099 1.00000
W8 W 0.00667 0.84731 0.23574 1.00000
W9 W 0.00123 0.00292 0.05141 1.00000
W10 W 0.99877 0.99708 0.94859 1.00000
W11 W 0.99333 0.15269 0.76426 1.00000
W12 W 0.00503 0.60060 0.34901 1.00000
W13 W 0.00119 0.70613 0.05375 1.00000
W14 W 0.00131 0.50000 0.25000 1.00000
W15 W 0.00119 0.29387 0.44625 1.00000
W16 W 0.99333 0.84731 0.73574 1.00000
W17 W 0.99877 0.00292 0.55141 1.00000
W18 W 0.00503 0.39940 0.15099 1.00000
O1 O 0.99930 0.83687 0.58979 1.00000
O2 O 0.49531 0.58415 0.84888 1.00000
O3 O 0.00460 0.32884 0.10936 1.00000
O4 O 0.99433 0.68221 0.72926 1.00000
O5 O 0.00521 0.25025 0.19728 1.00000
O6 O 0.99940 0.88040 0.50905 1.00000
O7 O 0.50060 0.99755 0.45293 1.00000
O8 O 0.50614 0.15942 0.25893 1.00000
O9 O 0.00654 0.07397 0.32082 1.00000
O10 O 0.99920 0.37708 0.98378 1.00000
O11 O 0.99490 0.49692 0.80784 1.00000
O12 O 0.99722 0.42272 0.89358 1.00000
O13 O 0.49868 0.71836 0.55567 1.00000
O14 O 0.00056 0.89560 0.41740 1.00000
O15 O 0.49564 0.50000 0.75000 1.00000
O16 O 0.00587 0.00000 0.25000 1.00000
O17 O 0.49868 0.28164 0.94433 1.00000
O18 O 0.99722 0.57728 0.60642 1.00000
O19 O 0.99490 0.50308 0.69216 1.00000
O20 O 0.00056 0.10440 0.08260 1.00000
O21 O 0.99920 0.62292 0.51622 1.00000
O22 O 0.99940 0.11960 0.99095 1.00000
O23 O 0.99433 0.31779 0.77074 1.00000
O24 O 0.49531 0.41585 0.65112 1.00000
O25 O 0.00654 0.92603 0.17918 1.00000
O26 O 0.50614 0.84058 0.24107 1.00000
O27 O 0.99930 0.16313 0.91021 1.00000
O28 O 0.50060 0.00245 0.04707 1.00000
O29 O 0.00521 0.74975 0.30272 1.00000
O30 O 0.00460 0.67116 0.39064 1.00000
O31 O 0.99540 0.32884 0.60936 1.00000
O32 O 0.99479 0.25025 0.69728 1.00000
O33 O 0.49940 0.99755 0.95293 1.00000
O34 O 0.00070 0.83687 0.08979 1.00000
O35 O 0.49386 0.15942 0.75893 1.00000
O36 O 0.99346 0.07397 0.82082 1.00000
O37 O 0.50469 0.58415 0.34888 1.00000
O38 O 0.00567 0.68221 0.22926 1.00000
O39 O 0.00060 0.88040 0.00905 1.00000
O40 O 0.00080 0.37708 0.48378 1.00000
O41 O 0.99944 0.89560 0.91740 1.00000
O42 O 0.00510 0.49692 0.30784 1.00000
O43 O 0.00278 0.42272 0.39358 1.00000
O44 O 0.50132 0.71836 0.05567 1.00000
O45 O 0.99413 0.00000 0.75000 1.00000
O46 O 0.50436 0.50000 0.25000 1.00000
O47 O 0.99944 0.10440 0.58260 1.00000
O48 O 0.50132 0.28164 0.44433 1.00000
O49 O 0.00278 0.57728 0.10642 1.00000
O50 O 0.00510 0.50308 0.19216 1.00000
O51 O 0.00080 0.62292 0.01622 1.00000
O52 O 0.99346 0.92603 0.67918 1.00000
O53 O 0.49386 0.84058 0.74107 1.00000
O54 O 0.49940 0.00245 0.54707 1.00000
O55 O 0.00060 0.11960 0.49095 1.00000
O56 O 0.99479 0.74975 0.80272 1.00000
O57 O 0.00567 0.31779 0.27074 1.00000
O58 O 0.99540 0.67116 0.89064 1.00000
O59 O 0.50469 0.41585 0.15112 1.00000
O60 O 0.00070 0.16313 0.41021 1.00000
