V2B(PO4)3

高熵材料 HEA

MP-ID: mp-560575 · 空间群: P6_3/m (#176)

Materials Project API

基础信息

化学式

V2B(PO4)3

MP-ID

mp-560575

元素数

位点数

108

密度

2.9925

g/cm³

体积

1,323.79

Å³

晶胞参数 a

14.1568

晶胞参数 b

14.1568

晶胞参数 c

7.6271

α 角

90.00

β 角

90.00

γ 角

120.00

空间群

P6_3/m

点群

6/m

晶体系统

Hexagonal

Bravais 格子

稳定性

堆积分数

0.7405

X 射线衍射

衍射图谱

靶材 / 辐射源

横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å

衍射峰（Top 24）

2θ	d (Å)	I	hkl
12.51	7.0784	38.2	(2,-1,-1,0)
17.09	5.1883	5.3	(2,-1,-1,1)
19.15	4.6339	1.0	(3,-1,-2,0)
21.75	4.0867	14.1	(3,0,-3,0)
21.75	4.0867	7.0	(3,-3,0,0)
23.33	3.8135	8.8	(0,0,0,2)
24.72	3.6022	100.0	(3,0,-3,1)
25.16	3.5392	9.1	(4,-2,-2,0)
26.21	3.4004	5.3	(4,-1,-3,0)
26.55	3.3573	34.2	(2,-1,-1,2)
27.79	3.2104	24.8	(4,-2,-2,1)
28.75	3.1057	4.6	(4,-1,-3,1)
30.35	2.9446	7.5	(3,-1,-2,2)
31.46	2.8440	2.1	(4,0,-4,1)
31.82	2.8127	2.5	(5,-2,-3,0)
32.10	2.7882	31.6	(3,0,-3,2)
33.49	2.6754	11.9	(5,-1,-4,0)
33.97	2.6390	2.0	(5,-2,-3,1)
34.58	2.5942	10.5	(4,-2,-2,2)
35.56	2.5246	6.0	(5,-1,-4,1)
38.14	2.3595	11.8	(6,-3,-3,0)
39.82	2.2636	1.2	(5,-2,-3,2)
40.00	2.2541	4.6	(6,-3,-3,1)
40.70	2.2169	2.5	(6,-2,-4,1)

获取直接链接

能量属性

形成能/原子

-2.66371

eV/atom

能量/原子

-8.24533

eV/atom

凸包距离

0.0582

eV/atom

未修正能量

-7.5984

eV/atom

体积/原子

12.26

Å³

c/a 比

0.5388

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

总磁矩

0.0000

μB

磁有序

磁性位点数

磁化强度/体积

0.000000

μB/Å³

弹性属性

弹性数据暂不开放

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

O · 0.667

元素家族

Metalloid-Nonmetal

溶质分数

0.333

间隙分数

0.222

综合指标雷达（归一化）

元素类别占比

混合熵 ΔS/R

0.9736

高熵判据（>1.0 视为高熵）

混合熵 ΔS

8.0949

J/mol·K

Ω 参数

1.2874

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

34.848%

δr < 6.6% 利于单相固溶

电负性差 Δχ

0.7042

越小混合越稳定

VEC

4.222

价电子浓度，影响相稳定性

混合焓 ΔH_mix

-2.908

kJ/mol 且负值为放热混合

熵归一化

0.7023

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（2 个）

aaaczslu aaadosai

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-560575

参考引用

The crystal structure and related material properties of V2B(PO4)3 were obtained from the Materials Project database (MP-ID: mp-560575, database version v2026.04.13).

文献引用

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

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

# generated using pymatgen
data_V2B(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.15680768
_cell_length_b   14.15680768
_cell_length_c   7.62706600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999852
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2B(PO4)3
_chemical_formula_sum   'V12 B6 P18 O72'
_cell_volume   1323.78912003
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  V  V0  1  0.97504300  0.65538400  0.55461900  1.0
  V  V1  1  0.31965900  0.97504300  0.05461900  1.0
  V  V2  1  0.97504300  0.65538400  0.94538100  1.0
  V  V3  1  0.02495700  0.34461600  0.05461900  1.0
  V  V4  1  0.68034100  0.02495700  0.55461900  1.0
  V  V5  1  0.68034100  0.02495700  0.94538100  1.0
  V  V6  1  0.34461600  0.31965900  0.94538100  1.0
  V  V7  1  0.02495700  0.34461600  0.44538100  1.0
  V  V8  1  0.65538400  0.68034100  0.44538100  1.0
  V  V9  1  0.65538400  0.68034100  0.05461900  1.0
  V  V10  1  0.34461600  0.31965900  0.55461900  1.0
  V  V11  1  0.31965900  0.97504300  0.44538100  1.0
  B  B12  1  0.33333300  0.66666700  0.25000000  1.0
  B  B13  1  0.66666700  0.33333300  0.25000000  1.0
  B  B14  1  0.33333300  0.66666700  0.75000000  1.0
  B  B15  1  0.66666700  0.33333300  0.75000000  1.0
  B  B16  1  0.00000000  0.00000000  0.25000000  1.0
  B  B17  1  0.00000000  0.00000000  0.75000000  1.0
  P  P18  1  0.41018400  0.51650000  0.25000000  1.0
  P  P19  1  0.22148600  0.44468100  0.75000000  1.0
  P  P20  1  0.22319600  0.77851400  0.75000000  1.0
  P  P21  1  0.55531900  0.77680400  0.75000000  1.0
  P  P22  1  0.85359900  0.77879200  0.75000000  1.0
  P  P23  1  0.07480700  0.85359900  0.25000000  1.0
  P  P24  1  0.92519300  0.14640100  0.75000000  1.0
  P  P25  1  0.14640100  0.22120800  0.25000000  1.0
  P  P26  1  0.89368400  0.41018400  0.75000000  1.0
  P  P27  1  0.48350000  0.89368400  0.25000000  1.0
  P  P28  1  0.10631600  0.58981600  0.25000000  1.0
  P  P29  1  0.44468100  0.22319600  0.25000000  1.0
  P  P30  1  0.51650000  0.10631600  0.75000000  1.0
  P  P31  1  0.77680400  0.22148600  0.25000000  1.0
  P  P32  1  0.77851400  0.55531900  0.25000000  1.0
  P  P33  1  0.58981600  0.48350000  0.75000000  1.0
  P  P34  1  0.22120800  0.07480700  0.75000000  1.0
  P  P35  1  0.77879200  0.92519300  0.25000000  1.0
  O  O36  1  0.32608700  0.56598900  0.75000000  1.0
  O  O37  1  0.56590600  0.72518600  0.91803600  1.0
  O  O38  1  0.76009800  0.32608700  0.25000000  1.0
  O  O39  1  0.57069600  0.23583700  0.75000000  1.0
  O  O40  1  0.43409400  0.27481400  0.41803600  1.0
  O  O41  1  0.63243300  0.90236500  0.75000000  1.0
  O  O42  1  0.45192100  0.06904200  0.91968700  1.0
  O  O43  1  0.69592700  0.79894900  0.25000000  1.0
  O  O44  1  0.96650200  0.89135800  0.75000000  1.0
  O  O45  1  0.26993200  0.36756700  0.75000000  1.0
  O  O46  1  0.06904200  0.61712100  0.08031300  1.0
  O  O47  1  0.20643300  0.22942400  0.41875600  1.0
  O  O48  1  0.23583700  0.66514000  0.25000000  1.0
  O  O49  1  0.92485600  0.03349800  0.75000000  1.0
  O  O50  1  0.76416300  0.33486000  0.75000000  1.0
  O  O51  1  0.45192100  0.06904200  0.58031300  1.0
  O  O52  1  0.46773700  0.39417900  0.75000000  1.0
  O  O53  1  0.03349800  0.10864200  0.25000000  1.0
  O  O54  1  0.77057600  0.97701000  0.08124400  1.0
  O  O55  1  0.72518600  0.15928000  0.08196400  1.0
  O  O56  1  0.02299000  0.79356700  0.41875600  1.0
  O  O57  1  0.38287900  0.45192100  0.41968700  1.0
  O  O58  1  0.06904200  0.61712100  0.41968700  1.0
  O  O59  1  0.10864200  0.07514400  0.75000000  1.0
  O  O60  1  0.09763500  0.73006800  0.75000000  1.0
  O  O61  1  0.42930400  0.76416300  0.25000000  1.0
  O  O62  1  0.79356700  0.77057600  0.58124400  1.0
  O  O63  1  0.54807900  0.93095800  0.08031300  1.0
  O  O64  1  0.43409400  0.27481400  0.08196400  1.0
  O  O65  1  0.07514400  0.96650200  0.25000000  1.0
  O  O66  1  0.90236500  0.26993200  0.25000000  1.0
  O  O67  1  0.84072000  0.56590600  0.08196400  1.0
  O  O68  1  0.20105100  0.89697800  0.25000000  1.0
  O  O69  1  0.67391300  0.43401100  0.25000000  1.0
  O  O70  1  0.60582100  0.07355800  0.75000000  1.0
  O  O71  1  0.92644200  0.53226300  0.75000000  1.0
  O  O72  1  0.56598900  0.23990200  0.25000000  1.0
  O  O73  1  0.73006800  0.63243300  0.25000000  1.0
  O  O74  1  0.27481400  0.84072000  0.58196400  1.0
  O  O75  1  0.15928000  0.43409400  0.58196400  1.0
  O  O76  1  0.22942400  0.02299000  0.91875600  1.0
  O  O77  1  0.61712100  0.54807900  0.91968700  1.0
  O  O78  1  0.93095800  0.38287900  0.91968700  1.0
  O  O79  1  0.38287900  0.45192100  0.08031300  1.0
  O  O80  1  0.22942400  0.02299000  0.58124400  1.0
  O  O81  1  0.02299000  0.79356700  0.08124400  1.0
  O  O82  1  0.97701000  0.20643300  0.58124400  1.0
  O  O83  1  0.54807900  0.93095800  0.41968700  1.0
  O  O84  1  0.10302200  0.30407300  0.25000000  1.0
  O  O85  1  0.79894900  0.10302200  0.75000000  1.0
  O  O86  1  0.89697800  0.69592700  0.75000000  1.0
  O  O87  1  0.56590600  0.72518600  0.58196400  1.0
  O  O88  1  0.07355800  0.46773700  0.25000000  1.0
  O  O89  1  0.97701000  0.20643300  0.91875600  1.0
  O  O90  1  0.77057600  0.97701000  0.41875600  1.0
  O  O91  1  0.30407300  0.20105100  0.75000000  1.0
  O  O92  1  0.72518600  0.15928000  0.41803600  1.0
  O  O93  1  0.33486000  0.57069600  0.25000000  1.0
  O  O94  1  0.53226300  0.60582100  0.25000000  1.0
  O  O95  1  0.93095800  0.38287900  0.58031300  1.0
  O  O96  1  0.61712100  0.54807900  0.58031300  1.0
  O  O97  1  0.15928000  0.43409400  0.91803600  1.0
  O  O98  1  0.27481400  0.84072000  0.91803600  1.0
  O  O99  1  0.39417900  0.92644200  0.25000000  1.0
  O  O100  1  0.23990200  0.67391300  0.75000000  1.0
  O  O101  1  0.89135800  0.92485600  0.25000000  1.0
  O  O102  1  0.20643300  0.22942400  0.08124400  1.0
  O  O103  1  0.36756700  0.09763500  0.25000000  1.0
  O  O104  1  0.84072000  0.56590600  0.41803600  1.0
  O  O105  1  0.43401100  0.76009800  0.75000000  1.0
  O  O106  1  0.66514000  0.42930400  0.75000000  1.0
  O  O107  1  0.79356700  0.77057600  0.91875600  1.0

获取直接链接