K3ScP8O23
Alexandria ALEXAlex-ID: agm008970924 · 空间群: P4_132 (#213)
基础信息
化学式
K3ScP8O23
Alex-ID
agm008970924
元素数
4
位点数
140
空间群
P4_132 (#213)
晶系
cubic
体积
2,082.84
ų
晶胞参数 a
12.7708
Å
晶胞参数 b
12.7708
Å
晶胞参数 c
12.7708
Å
α 角
90.00
°
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
K3ScP8O23
K
12.00 · 8.6%
Sc
4.00 · 2.9%
P
32.00 · 22.9%
O
92.00 · 65.7%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.7578
eV/atom
校正后总能量
-1,053.9169
eV
原始总能量
-989.3062
eV
电子结构
间接带隙
5.1524
eV
直接带隙
5.1524
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB3C8D23_0_spg213
分解产物
K3ScP8O23
计算时间
2024-11-16 19:37:48.704246
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: agm008970924).
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 agm008970924
data_agm008970924
_cell_length_a 12.77081
_cell_length_b 12.77081
_cell_length_c 12.77081
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2082.83655
_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 0.87500 0.45925 0.29075 1.00000
K2 K 0.37500 0.04075 0.70925 1.00000
K3 K 0.54075 0.79075 0.62500 1.00000
K4 K 0.45925 0.29075 0.87500 1.00000
K5 K 0.70925 0.37500 0.04075 1.00000
K6 K 0.79075 0.62500 0.54075 1.00000
K7 K 0.95925 0.20925 0.12500 1.00000
K8 K 0.29075 0.87500 0.45925 1.00000
K9 K 0.20925 0.12500 0.95925 1.00000
K10 K 0.04075 0.70925 0.37500 1.00000
K11 K 0.12500 0.95925 0.20925 1.00000
K12 K 0.62500 0.54075 0.79075 1.00000
Sc1 Sc 0.37500 0.62500 0.12500 1.00000
Sc2 Sc 0.62500 0.12500 0.37500 1.00000
Sc3 Sc 0.12500 0.37500 0.62500 1.00000
Sc4 Sc 0.87500 0.87500 0.87500 1.00000
P1 P 0.57010 0.86195 0.34384 1.00000
P2 P 0.40616 0.88805 0.17990 1.00000
P3 P 0.86195 0.34384 0.57010 1.00000
P4 P 0.36195 0.15616 0.42990 1.00000
P5 P 0.13805 0.84384 0.92990 1.00000
P6 P 0.15616 0.42990 0.36195 1.00000
P7 P 0.92990 0.13805 0.84384 1.00000
P8 P 0.42990 0.36195 0.15616 1.00000
P9 P 0.34384 0.57010 0.86195 1.00000
P10 P 0.09384 0.11195 0.67990 1.00000
P11 P 0.84384 0.92990 0.13805 1.00000
P12 P 0.65616 0.07010 0.63805 1.00000
P13 P 0.32010 0.59384 0.38805 1.00000
P14 P 0.90616 0.61195 0.82010 1.00000
P15 P 0.59384 0.38805 0.32010 1.00000
P16 P 0.17990 0.40616 0.88805 1.00000
P17 P 0.82010 0.90616 0.61195 1.00000
P18 P 0.38805 0.32010 0.59384 1.00000
P19 P 0.88805 0.17990 0.40616 1.00000
P20 P 0.63805 0.65616 0.07010 1.00000
P21 P 0.67990 0.09384 0.11195 1.00000
P22 P 0.61195 0.82010 0.90616 1.00000
P23 P 0.11195 0.67990 0.09384 1.00000
P24 P 0.51050 0.51050 0.51050 1.00000
P25 P 0.76050 0.73950 0.26050 1.00000
P26 P 0.26050 0.76050 0.73950 1.00000
P27 P 0.73950 0.26050 0.76050 1.00000
P28 P 0.98950 0.48950 0.01050 1.00000
P29 P 0.01050 0.98950 0.48950 1.00000
P30 P 0.48950 0.01050 0.98950 1.00000
P31 P 0.23950 0.23950 0.23950 1.00000
P32 P 0.07010 0.63805 0.65616 1.00000
O1 O 0.17247 0.17247 0.17247 1.00000
O2 O 0.42247 0.07753 0.92247 1.00000
O3 O 0.07753 0.92247 0.42247 1.00000
O4 O 0.92247 0.42247 0.07753 1.00000
O5 O 0.67247 0.32753 0.82753 1.00000
O6 O 0.32753 0.82753 0.67247 1.00000
O7 O 0.82753 0.67247 0.32753 1.00000
O8 O 0.57753 0.57753 0.57753 1.00000
O9 O 0.91993 0.00604 0.18161 1.00000
O10 O 0.41993 0.49396 0.81839 1.00000
O11 O 0.00604 0.18161 0.91993 1.00000
O12 O 0.99396 0.68161 0.58007 1.00000
O13 O 0.18161 0.91993 0.00604 1.00000
O14 O 0.31839 0.08007 0.50604 1.00000
O15 O 0.66993 0.43161 0.24396 1.00000
O16 O 0.16993 0.06839 0.75604 1.00000
O17 O 0.33007 0.93161 0.25604 1.00000
O18 O 0.06839 0.75604 0.16993 1.00000
O19 O 0.25604 0.33007 0.93161 1.00000
O20 O 0.75604 0.16993 0.06839 1.00000
O21 O 0.43161 0.24396 0.66993 1.00000
O22 O 0.24396 0.66993 0.43161 1.00000
O23 O 0.93161 0.25604 0.33007 1.00000
O24 O 0.56839 0.74396 0.83007 1.00000
O25 O 0.74396 0.83007 0.56839 1.00000
O26 O 0.81839 0.41993 0.49396 1.00000
O27 O 0.68161 0.58007 0.99396 1.00000
O28 O 0.50604 0.31839 0.08007 1.00000
O29 O 0.49396 0.81839 0.41993 1.00000
O30 O 0.58007 0.99396 0.68161 1.00000
O31 O 0.08007 0.50604 0.31839 1.00000
O32 O 0.83007 0.56839 0.74396 1.00000
O33 O 0.12500 0.72748 0.97748 1.00000
O34 O 0.27252 0.47748 0.37500 1.00000
O35 O 0.23017 0.81884 0.84387 1.00000
O36 O 0.97748 0.12500 0.72748 1.00000
O37 O 0.72748 0.97748 0.12500 1.00000
O38 O 0.02252 0.62500 0.77252 1.00000
O39 O 0.47748 0.37500 0.27252 1.00000
O40 O 0.22748 0.52252 0.87500 1.00000
O41 O 0.77252 0.02252 0.62500 1.00000
O42 O 0.37500 0.27252 0.47748 1.00000
O43 O 0.87500 0.22748 0.52252 1.00000
O44 O 0.62500 0.77252 0.02252 1.00000
O45 O 0.81884 0.84387 0.23017 1.00000
O46 O 0.31884 0.65613 0.76983 1.00000
O47 O 0.84387 0.23017 0.81884 1.00000
O48 O 0.15613 0.73017 0.68116 1.00000
O49 O 0.53948 0.63004 0.12909 1.00000
O50 O 0.78948 0.12091 0.38004 1.00000
O51 O 0.28948 0.37909 0.61996 1.00000
O52 O 0.87909 0.88004 0.71052 1.00000
O53 O 0.12091 0.38004 0.78948 1.00000
O54 O 0.61996 0.28948 0.37909 1.00000
O55 O 0.88004 0.71052 0.87909 1.00000
O56 O 0.12909 0.53948 0.63004 1.00000
O57 O 0.63004 0.12909 0.53948 1.00000
O58 O 0.86996 0.87091 0.03948 1.00000
O59 O 0.62909 0.96052 0.36996 1.00000
O60 O 0.36996 0.62909 0.96052 1.00000
O61 O 0.37091 0.46052 0.13004 1.00000
O62 O 0.87091 0.03948 0.86996 1.00000
O63 O 0.13004 0.37091 0.46052 1.00000
O64 O 0.03948 0.86996 0.87091 1.00000
O65 O 0.46052 0.13004 0.37091 1.00000
O66 O 0.96052 0.36996 0.62909 1.00000
O67 O 0.38004 0.78948 0.12091 1.00000
O68 O 0.11996 0.21052 0.62091 1.00000
O69 O 0.37909 0.61996 0.28948 1.00000
O70 O 0.62091 0.11996 0.21052 1.00000
O71 O 0.71052 0.87909 0.88004 1.00000
O72 O 0.21052 0.62091 0.11996 1.00000
O73 O 0.93116 0.51983 0.90613 1.00000
O74 O 0.18116 0.34387 0.26983 1.00000
O75 O 0.68116 0.15613 0.73017 1.00000
O76 O 0.65613 0.76983 0.31884 1.00000
O77 O 0.34387 0.26983 0.18116 1.00000
O78 O 0.73017 0.68116 0.15613 1.00000
O79 O 0.76983 0.31884 0.65613 1.00000
O80 O 0.90613 0.93116 0.51983 1.00000
O81 O 0.51983 0.90613 0.93116 1.00000
O82 O 0.98017 0.09387 0.43116 1.00000
O83 O 0.40613 0.56884 0.48017 1.00000
O84 O 0.48017 0.40613 0.56884 1.00000
O85 O 0.59387 0.06884 0.01983 1.00000
O86 O 0.09387 0.43116 0.98017 1.00000
O87 O 0.01983 0.59387 0.06884 1.00000
O88 O 0.43116 0.98017 0.09387 1.00000
O89 O 0.06884 0.01983 0.59387 1.00000
O90 O 0.56884 0.48017 0.40613 1.00000
O91 O 0.26983 0.18116 0.34387 1.00000
O92 O 0.52252 0.87500 0.22748 1.00000
