K2LaPWO8
Alexandria ALEXAlex-ID: agm010928285 · 空间群: Ibca (#73)
基础信息
化学式
K2LaPWO8
Alex-ID
agm010928285
元素数
5
位点数
52
空间群
Ibca (#73)
晶系
orthorhombic
体积
932.30
ų
晶胞参数 a
12.4581
Å
晶胞参数 b
12.4581
Å
晶胞参数 c
12.4581
Å
α 角
146.11
°
β 角
118.44
°
γ 角
72.16
°
组成
元素组成（原子分数）
组成信息
化学式
K2LaPWO8
K
8.00 · 15.4%
La
4.00 · 7.7%
P
4.00 · 7.7%
W
4.00 · 7.7%
O
32.00 · 61.5%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.8493
eV/atom
校正后总能量
-408.8079
eV
原始总能量
-368.9306
eV
电子结构
间接带隙
4.5329
eV
直接带隙
4.5329
eV
费米能级态密度
0.0000
总磁矩
-0.0005
μB
其他信息
原型 ID
ABCD2E8_8_spg73
分解产物
K2LaPWO8
计算时间
2024-09-30 15:52:56.307582
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: agm010928285).
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
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm010928285
data_agm010928285
_cell_length_a 12.45809
_cell_length_b 12.45809
_cell_length_c 12.45809
_cell_angle_alpha 146.11031
_cell_angle_beta 118.43806
_cell_angle_gamma 72.16234
_cell_volume 932.29729
_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 0.08400 0.68436 0.45634 1.00000
K2 K 0.72802 0.62766 0.04366 1.00000
K3 K 0.77198 0.81564 0.89965 1.00000
K4 K 0.41600 0.87234 0.60035 1.00000
K5 K 0.91600 0.31564 0.54366 1.00000
K6 K 0.27198 0.37234 0.95634 1.00000
K7 K 0.22802 0.18436 0.10035 1.00000
K8 K 0.58400 0.12766 0.39965 1.00000
La1 La 0.82835 0.25000 0.07835 1.00000
La2 La 0.67165 0.75000 0.42165 1.00000
La3 La 0.17165 0.75000 0.92165 1.00000
La4 La 0.32835 0.25000 0.57835 1.00000
P1 P 0.42685 0.75000 0.17685 1.00000
P2 P 0.07315 0.25000 0.32315 1.00000
P3 P 0.57315 0.25000 0.82315 1.00000
P4 P 0.92685 0.75000 0.67685 1.00000
W1 W 0.07977 0.82977 0.25000 1.00000
W2 W 0.42023 0.67023 0.75000 1.00000
W3 W 0.92023 0.17023 0.75000 1.00000
W4 W 0.57977 0.32977 0.25000 1.00000
O1 O 0.55967 0.78615 0.22312 1.00000
O2 O 0.06303 0.33655 0.27688 1.00000
O3 O 0.43697 0.71385 0.27352 1.00000
O4 O 0.94033 0.16345 0.22648 1.00000
O5 O 0.44033 0.21385 0.77688 1.00000
O6 O 0.93697 0.66345 0.72312 1.00000
O7 O 0.56303 0.28615 0.72648 1.00000
O8 O 0.05967 0.83655 0.77352 1.00000
O9 O 0.36119 0.92719 0.26709 1.00000
O10 O 0.16010 0.09409 0.23291 1.00000
O11 O 0.33990 0.57281 0.93400 1.00000
O12 O 0.13881 0.40591 0.56600 1.00000
O13 O 0.63881 0.07281 0.73291 1.00000
O14 O 0.83990 0.90591 0.76709 1.00000
O15 O 0.66010 0.42719 0.06600 1.00000
O16 O 0.86119 0.59409 0.43400 1.00000
O17 O 0.09690 0.68170 0.01603 1.00000
O18 O 0.16567 0.08087 0.48397 1.00000
O19 O 0.33433 0.81830 0.91520 1.00000
O20 O 0.40310 0.41913 0.58480 1.00000
O21 O 0.90310 0.31830 0.98397 1.00000
O22 O 0.83433 0.91913 0.51603 1.00000
O23 O 0.66567 0.18170 0.08480 1.00000
O24 O 0.59690 0.58087 0.41520 1.00000
O25 O 0.91727 0.84021 0.19843 1.00000
O26 O 0.14178 0.71884 0.30157 1.00000
O27 O 0.35822 0.65979 0.57706 1.00000
O28 O 0.58273 0.78116 0.92294 1.00000
O29 O 0.08273 0.15979 0.80157 1.00000
O30 O 0.85822 0.28116 0.69843 1.00000
O31 O 0.64178 0.34021 0.42294 1.00000
O32 O 0.41727 0.21884 0.07706 1.00000
