V2Cu(PO5)2
高熵材料 HEAMP-ID: mp-646720 · 空间群: Pbca (#61)
基础信息
化学式
V2Cu(PO5)2
MP-ID
mp-646720
元素数
4
位点数
120
密度
3.6653
g/cm³
体积
1,403.97
ų
晶胞参数 a
7.4573
Å
晶胞参数 b
12.7786
Å
晶胞参数 c
14.7330
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pbca
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
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 |
|---|---|---|---|
| 15.01 | 5.9015 | 16.5 | (1,1,1) |
| 15.11 | 5.8618 | 23.8 | (0,2,1) |
| 16.92 | 5.2407 | 1.0 | (1,0,2) |
| 18.38 | 4.8267 | 29.0 | (0,2,2) |
| 19.26 | 4.6085 | 17.8 | (1,2,1) |
| 21.94 | 4.0520 | 3.7 | (1,2,2) |
| 22.84 | 3.8937 | 16.3 | (0,2,3) |
| 24.16 | 3.6832 | 4.0 | (0,0,4) |
| 24.82 | 3.5874 | 2.5 | (1,3,1) |
| 24.88 | 3.5794 | 2.9 | (2,1,0) |
| 25.61 | 3.4782 | 2.6 | (2,1,1) |
| 25.81 | 3.4516 | 10.6 | (1,2,3) |
| 26.80 | 3.3268 | 100.0 | (2,0,2) |
| 26.97 | 3.3054 | 33.8 | (1,3,2) |
| 27.00 | 3.3024 | 14.7 | (1,0,4) |
| 27.71 | 3.2195 | 3.2 | (2,1,2) |
| 27.90 | 3.1974 | 13.1 | (1,1,4) |
| 27.93 | 3.1947 | 28.6 | (0,4,0) |
| 28.59 | 3.1221 | 2.5 | (0,4,1) |
| 30.25 | 2.9545 | 2.4 | (1,3,3) |
| 30.47 | 2.9337 | 6.4 | (1,2,4) |
| 30.91 | 2.8926 | 9.6 | (2,1,3) |
| 31.90 | 2.8056 | 13.1 | (2,3,0) |
| 32.49 | 2.7561 | 10.0 | (2,3,1) |
能量属性
形成能/原子
-2.34121
eV/atom
能量/原子
-7.84638
eV/atom
凸包距离
0.0402
eV/atom
未修正能量
-7.1617
eV/atom
体积/原子
11.70
ų
c/a 比
1.9756
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
8.8885
μB
磁有序
FiM
磁性位点数
24
磁化强度/体积
0.006330
μB/ų
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
0.133
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9882
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.2155
J/mol·K
Ω 参数
2.6182
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
37.576%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.7365
越小混合越稳定
VEC
4.733
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-1.445
kJ/mol 且负值为放热混合
熵归一化
0.7128
固溶体倾向
0
相趋势
IM
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-646720
参考引用
The crystal structure and related material properties of V2Cu(PO5)2 were obtained from the Materials Project database (MP-ID: mp-646720, 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
|
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原始 CIF 数据
# generated using pymatgen
data_V2Cu(PO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45731300
_cell_length_b 12.77864100
_cell_length_c 14.73296900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2Cu(PO5)2
_chemical_formula_sum 'V16 Cu8 P16 O80'
_cell_volume 1403.96834570
_cell_formula_units_Z 8
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 0.71464600 0.25368200 0.48783500 1.0
V V1 1 0.52768500 0.98146100 0.73622600 1.0
V V2 1 0.28535400 0.75368200 0.01216500 1.0
V V3 1 0.97231500 0.01853900 0.23622600 1.0
V V4 1 0.02768500 0.51853900 0.26377400 1.0
V V5 1 0.97231500 0.48146100 0.73622600 1.0
V V6 1 0.78535400 0.75368200 0.48783500 1.0
V V7 1 0.47231500 0.01853900 0.26377400 1.0
V V8 1 0.52768500 0.51853900 0.23622600 1.0
V V9 1 0.71464600 0.24631800 0.98783500 1.0
V V10 1 0.47231500 0.48146100 0.76377400 1.0
V V11 1 0.02768500 0.98146100 0.76377400 1.0
V V12 1 0.78535400 0.74631800 0.98783500 1.0
V V13 1 0.21464600 0.25368200 0.01216500 1.0
V V14 1 0.21464600 0.24631800 0.51216500 1.0
V V15 1 0.28535400 0.74631800 0.51216500 1.0
Cu Cu16 1 0.87480600 0.11897900 0.62724700 1.0
Cu Cu17 1 0.62519400 0.88102100 0.12724700 1.0
Cu Cu18 1 0.87480600 0.38102100 0.12724700 1.0
Cu Cu19 1 0.37480600 0.11897900 0.87275300 1.0
Cu Cu20 1 0.37480600 0.38102100 0.37275300 1.0
Cu Cu21 1 0.12519400 0.88102100 0.37275300 1.0
Cu Cu22 1 0.12519400 0.61897900 0.87275300 1.0
Cu Cu23 1 0.62519400 0.61897900 0.62724700 1.0
P P24 1 0.73625200 0.50199700 0.43611400 1.0
P P25 1 0.26374800 0.00199700 0.06388600 1.0
P P26 1 0.99992600 0.73906400 0.68689700 1.0
P P27 1 0.49992600 0.73906400 0.81310300 1.0
P P28 1 0.50007400 0.23906400 0.68689700 1.0
P P29 1 0.49992600 0.76093600 0.31310300 1.0
P P30 1 0.23625200 0.50199700 0.06388600 1.0
P P31 1 0.26374800 0.49800300 0.56388600 1.0
P P32 1 0.00007400 0.26093600 0.31310300 1.0
P P33 1 0.73625200 0.99800300 0.93611400 1.0
P P34 1 0.23625200 0.99800300 0.56388600 1.0
P P35 1 0.00007400 0.23906400 0.81310300 1.0
P P36 1 0.76374800 0.49800300 0.93611400 1.0
P P37 1 0.99992600 0.76093600 0.18689700 1.0
P P38 1 0.76374800 0.00199700 0.43611400 1.0
P P39 1 0.50007400 0.26093600 0.18689700 1.0
O O40 1 0.25394700 0.48930200 0.79360900 1.0
O O41 1 0.43084800 0.49996300 0.62837400 1.0
O O42 1 0.26770400 0.90508500 0.00278700 1.0
O O43 1 0.33061700 0.76912300 0.37470000 1.0
O O44 1 0.50409100 0.75387000 0.54266600 1.0
O O45 1 0.93084800 0.49996300 0.87162600 1.0
O O46 1 0.00409100 0.75387000 0.95733400 1.0
O O47 1 0.49590900 0.24613000 0.45733400 1.0
O O48 1 0.33061700 0.73087700 0.87470000 1.0
O O49 1 0.27612300 0.09835600 0.99929000 1.0
O O50 1 0.48825500 0.83296400 0.74835900 1.0
O O51 1 0.50409100 0.74613000 0.04266600 1.0
O O52 1 0.48825500 0.66703600 0.24835900 1.0
O O53 1 0.16982300 0.74517000 0.62845100 1.0
O O54 1 0.98825500 0.66703600 0.25164100 1.0
O O55 1 0.50915000 0.86001400 0.25110600 1.0
O O56 1 0.74605300 0.51069800 0.20639100 1.0
O O57 1 0.98825500 0.83296400 0.75164100 1.0
O O58 1 0.76770400 0.59491500 0.99721300 1.0
O O59 1 0.33017700 0.25483000 0.12845100 1.0
O O60 1 0.23229600 0.40508500 0.00278700 1.0
O O61 1 0.23229600 0.09491500 0.50278700 1.0
O O62 1 0.22387700 0.90164400 0.49929000 1.0
O O63 1 0.59094800 0.48766800 0.88026600 1.0
O O64 1 0.50915000 0.63998600 0.75110600 1.0
O O65 1 0.74605300 0.98930200 0.70639100 1.0
O O66 1 0.56915200 0.99996300 0.87162600 1.0
O O67 1 0.00915000 0.86001400 0.24889400 1.0
O O68 1 0.66982300 0.75483000 0.37154900 1.0
O O69 1 0.56915200 0.50003700 0.37162600 1.0
O O70 1 0.59094800 0.01233200 0.38026600 1.0
O O71 1 0.49085000 0.13998600 0.74889400 1.0
O O72 1 0.16938300 0.26912300 0.37470000 1.0
O O73 1 0.00409100 0.74613000 0.45733400 1.0
O O74 1 0.99085000 0.13998600 0.75110600 1.0
O O75 1 0.76770400 0.90508500 0.49721300 1.0
O O76 1 0.90905200 0.98766800 0.88026600 1.0
O O77 1 0.77612300 0.40164400 0.00071000 1.0
O O78 1 0.73229600 0.40508500 0.49721300 1.0
O O79 1 0.33017700 0.24517000 0.62845100 1.0
O O80 1 0.06915200 0.99996300 0.62837400 1.0
O O81 1 0.73229600 0.09491500 0.99721300 1.0
O O82 1 0.24605300 0.51069800 0.29360900 1.0
O O83 1 0.16938300 0.23087700 0.87470000 1.0
O O84 1 0.06915200 0.50003700 0.12837400 1.0
O O85 1 0.83017700 0.25483000 0.37154900 1.0
O O86 1 0.99590900 0.24613000 0.04266600 1.0
O O87 1 0.43084800 0.00003700 0.12837400 1.0
O O88 1 0.83061700 0.76912300 0.12530000 1.0
O O89 1 0.00915000 0.63998600 0.74889400 1.0
O O90 1 0.40905200 0.98766800 0.61973400 1.0
O O91 1 0.75394700 0.48930200 0.70639100 1.0
O O92 1 0.24605300 0.98930200 0.79360900 1.0
O O93 1 0.26770400 0.59491500 0.50278700 1.0
O O94 1 0.66938300 0.26912300 0.12530000 1.0
O O95 1 0.01174500 0.16703600 0.24835900 1.0
O O96 1 0.51174500 0.16703600 0.25164100 1.0
O O97 1 0.99085000 0.36001400 0.25110600 1.0
O O98 1 0.83061700 0.73087700 0.62530000 1.0
O O99 1 0.99590900 0.25387000 0.54266600 1.0
O O100 1 0.66982300 0.74517000 0.87154900 1.0
O O101 1 0.75394700 0.01069800 0.20639100 1.0
O O102 1 0.40905200 0.51233200 0.11973400 1.0
O O103 1 0.49590900 0.25387000 0.95733400 1.0
O O104 1 0.51174500 0.33296400 0.75164100 1.0
O O105 1 0.66938300 0.23087700 0.62530000 1.0
O O106 1 0.09094800 0.48766800 0.61973400 1.0
O O107 1 0.01174500 0.33296400 0.74835900 1.0
O O108 1 0.22387700 0.59835600 0.99929000 1.0
O O109 1 0.93084800 0.00003700 0.37162600 1.0
O O110 1 0.72387700 0.59835600 0.50071000 1.0
O O111 1 0.83017700 0.24517000 0.87154900 1.0
O O112 1 0.72387700 0.90164400 0.00071000 1.0
O O113 1 0.90905200 0.51233200 0.38026600 1.0
O O114 1 0.27612300 0.40164400 0.49929000 1.0
O O115 1 0.09094800 0.01233200 0.11973400 1.0
O O116 1 0.16982300 0.75483000 0.12845100 1.0
O O117 1 0.49085000 0.36001400 0.24889400 1.0
O O118 1 0.77612300 0.09835600 0.50071000 1.0
O O119 1 0.25394700 0.01069800 0.29360900 1.0
