KV3P5O19
Alexandria ALEXAlex-ID: agm008953753 · 空间群: Cc (#9)
基础信息
化学式
KV3P5O19
Alex-ID
agm008953753
元素数
4
位点数
56
空间群
Cc (#9)
晶系
monoclinic
体积
808.59
ų
晶胞参数 a
10.0668
Å
晶胞参数 b
10.0668
Å
晶胞参数 c
8.8014
Å
α 角
84.58
°
β 角
95.42
°
γ 角
66.95
°
组成
元素组成（原子分数）
组成信息
化学式
KV3P5O19
K
2.00 · 3.6%
V
6.00 · 10.7%
P
10.00 · 17.9%
O
38.00 · 67.9%
能量与稳定性
凸包上方能量
0.0138
eV/atom
形成能
-2.6339
eV/atom
校正后总能量
-446.9244
eV
原始总能量
-410.1454
eV
电子结构
间接带隙
1.3133
eV
直接带隙
1.3215
eV
费米能级态密度
-0.0036
总磁矩
5.9995
μB
其他信息
原型 ID
AB3C5D19_1_spg9
分解产物
KV2(PO4)3 VP2O7
计算时间
2025-03-08 18:24:53
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: agm008953753).
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 agm008953753
data_agm008953753
_cell_length_a 10.06682
_cell_length_b 10.06682
_cell_length_c 8.80139
_cell_angle_alpha 84.58262
_cell_angle_beta 95.41738
_cell_angle_gamma 66.94544
_cell_volume 808.58960
_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 0.06417 0.13851 0.83437 1.00000
K2 K 0.86149 0.93583 0.33437 1.00000
V1 V 0.53263 0.24799 0.48935 1.00000
V2 V 0.24916 0.53182 0.01124 1.00000
V3 V 0.46818 0.75084 0.51124 1.00000
V4 V 0.75201 0.46737 0.98935 1.00000
V5 V 0.99981 0.49779 0.49976 1.00000
V6 V 0.50221 0.00019 0.99976 1.00000
P1 P 0.29900 0.29824 0.75140 1.00000
P2 P 0.70176 0.70100 0.25140 1.00000
P3 P 0.66554 0.91576 0.68156 1.00000
P4 P 0.91838 0.66345 0.81897 1.00000
P5 P 0.33655 0.08162 0.31897 1.00000
P6 P 0.08424 0.33446 0.18156 1.00000
P7 P 0.73037 0.41303 0.62683 1.00000
P8 P 0.41566 0.72917 0.87332 1.00000
P9 P 0.27083 0.58434 0.37332 1.00000
P10 P 0.58697 0.26963 0.12683 1.00000
O1 O 0.62392 0.80451 0.61087 1.00000
O2 O 0.81171 0.61549 0.89439 1.00000
O3 O 0.38451 0.18829 0.39439 1.00000
O4 O 0.19549 0.37608 0.11087 1.00000
O5 O 0.15937 0.32468 0.63765 1.00000
O6 O 0.32504 0.16214 0.87065 1.00000
O7 O 0.83786 0.67496 0.37065 1.00000
O8 O 0.67532 0.84063 0.13765 1.00000
O9 O 0.68871 0.28696 0.57865 1.00000
O10 O 0.28735 0.69446 0.91794 1.00000
O11 O 0.30554 0.71265 0.41794 1.00000
O12 O 0.71304 0.31129 0.07865 1.00000
O13 O 0.85663 0.41205 0.53942 1.00000
O14 O 0.41852 0.85704 0.95566 1.00000
O15 O 0.14296 0.58148 0.45566 1.00000
O16 O 0.58795 0.14337 0.03942 1.00000
O17 O 0.83635 0.83494 0.75254 1.00000
O18 O 0.16506 0.16365 0.25254 1.00000
O19 O 0.58971 0.96916 0.82015 1.00000
O20 O 0.96474 0.58925 0.67742 1.00000
O21 O 0.41075 0.03526 0.17742 1.00000
O22 O 0.03084 0.41029 0.32015 1.00000
O23 O 0.43489 0.26967 0.67204 1.00000
O24 O 0.26927 0.43562 0.83359 1.00000
O25 O 0.56438 0.73073 0.33359 1.00000
O26 O 0.73033 0.56511 0.17204 1.00000
O27 O 0.66195 0.03809 0.56330 1.00000
O28 O 0.04411 0.65728 0.93079 1.00000
O29 O 0.34272 0.95589 0.43079 1.00000
O30 O 0.96191 0.33805 0.06330 1.00000
O31 O 0.59159 0.55212 0.59284 1.00000
O32 O 0.55614 0.58874 0.90731 1.00000
O33 O 0.41126 0.44386 0.40731 1.00000
O34 O 0.44788 0.40841 0.09284 1.00000
O35 O 0.62789 0.20965 0.30122 1.00000
O36 O 0.21949 0.61553 0.19592 1.00000
O37 O 0.38447 0.78051 0.69592 1.00000
O38 O 0.79035 0.37211 0.80122 1.00000
