Cu2P2PbO8
高熵材料 HEAMP-ID: mp-582882 · 空间群: Pccn (#56)
基础信息
化学式
Cu2P2PbO8
MP-ID
mp-582882
元素数
4
位点数
104
密度
5.1845
g/cm³
体积
1,343.27
ų
晶胞参数 a
8.1494
Å
晶胞参数 b
10.5118
Å
晶胞参数 c
15.6806
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pccn
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 |
|---|---|---|---|
| 12.24 | 7.2311 | 1.5 | (1,0,1) |
| 14.87 | 5.9576 | 19.1 | (1,1,1) |
| 16.87 | 5.2559 | 12.1 | (0,2,0) |
| 17.80 | 4.9834 | 21.0 | (0,2,1) |
| 17.82 | 4.9767 | 24.2 | (1,1,2) |
| 20.18 | 4.3997 | 7.4 | (1,0,3) |
| 20.89 | 4.2515 | 1.4 | (1,2,1) |
| 21.81 | 4.0747 | 24.1 | (2,0,0) |
| 21.90 | 4.0585 | 21.1 | (1,1,3) |
| 22.68 | 3.9201 | 19.4 | (0,0,4) |
| 24.01 | 3.7062 | 21.1 | (0,2,3) |
| 24.10 | 3.6924 | 4.6 | (2,1,1) |
| 26.06 | 3.4190 | 9.9 | (2,1,2) |
| 26.42 | 3.3737 | 2.5 | (1,2,3) |
| 26.62 | 3.3486 | 15.2 | (1,1,4) |
| 27.70 | 3.2203 | 15.7 | (2,2,0) |
| 28.29 | 3.1545 | 19.4 | (2,2,1) |
| 28.40 | 3.1424 | 12.7 | (0,2,4) |
| 30.00 | 2.9788 | 16.8 | (2,2,2) |
| 30.01 | 2.9778 | 100.0 | (1,3,2) |
| 30.49 | 2.9319 | 18.6 | (1,2,4) |
| 30.54 | 2.9269 | 1.7 | (1,0,5) |
| 31.67 | 2.8250 | 37.2 | (2,0,4) |
| 31.74 | 2.8196 | 16.0 | (1,1,5) |
能量属性
形成能/原子
-1.99789
eV/atom
能量/原子
-6.79217
eV/atom
凸包距离
0.0453
eV/atom
未修正能量
-6.3694
eV/atom
体积/原子
12.92
ų
c/a 比
1.9242
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
0.2012
μB
磁有序
AFM
磁性位点数
16
磁化强度/体积
0.000150
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 · 0.615
元素家族
Metalloid-Nonmetal
溶质分数
0.385
间隙分数
0.154
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0720
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.9127
J/mol·K
Ω 参数
1.2807
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
42.766%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6597
越小混合越稳定
VEC
5.231
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-2.350
kJ/mol 且负值为放热混合
熵归一化
0.7733
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-582882
参考引用
The crystal structure and related material properties of Cu2P2PbO8 were obtained from the Materials Project database (MP-ID: mp-582882, 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_Cu2P2PbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14935000
_cell_length_b 10.51179900
_cell_length_c 15.68057400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2P2PbO8
_chemical_formula_sum 'Cu16 P16 Pb8 O64'
_cell_volume 1343.26585288
_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
Cu Cu0 1 0.43377300 0.55572100 0.33790100 1.0
Cu Cu1 1 0.59834000 0.29311400 0.42427900 1.0
Cu Cu2 1 0.40166000 0.70688600 0.57572100 1.0
Cu Cu3 1 0.09834000 0.20688600 0.57572100 1.0
Cu Cu4 1 0.59834000 0.79311400 0.07572100 1.0
Cu Cu5 1 0.06622700 0.55572100 0.16209900 1.0
Cu Cu6 1 0.90166000 0.29311400 0.07572100 1.0
Cu Cu7 1 0.93377300 0.94427900 0.66209900 1.0
Cu Cu8 1 0.90166000 0.79311400 0.42427900 1.0
Cu Cu9 1 0.56622700 0.94427900 0.83790100 1.0
Cu Cu10 1 0.56622700 0.44427900 0.66209900 1.0
Cu Cu11 1 0.93377300 0.44427900 0.83790100 1.0
Cu Cu12 1 0.40166000 0.20688600 0.92427900 1.0
Cu Cu13 1 0.43377300 0.05572100 0.16209900 1.0
Cu Cu14 1 0.09834000 0.70688600 0.92427900 1.0
Cu Cu15 1 0.06622700 0.05572100 0.33790100 1.0
P P16 1 0.80266300 0.57236700 0.00951100 1.0
P P17 1 0.75000000 0.67766800 0.25000000 1.0
P P18 1 0.19733700 0.92763300 0.50951100 1.0
P P19 1 0.75000000 0.70595800 0.75000000 1.0
P P20 1 0.25000000 0.32233200 0.75000000 1.0
P P21 1 0.25000000 0.29404200 0.25000000 1.0
P P22 1 0.19733700 0.42763300 0.99048900 1.0
P P23 1 0.30266300 0.92763300 0.99048900 1.0
P P24 1 0.75000000 0.20595800 0.75000000 1.0
P P25 1 0.25000000 0.82233200 0.75000000 1.0
P P26 1 0.75000000 0.17766800 0.25000000 1.0
P P27 1 0.80266300 0.07236700 0.49048900 1.0
P P28 1 0.69733700 0.07236700 0.00951100 1.0
P P29 1 0.25000000 0.79404200 0.25000000 1.0
P P30 1 0.69733700 0.57236700 0.49048900 1.0
P P31 1 0.30266300 0.42763300 0.50951100 1.0
Pb Pb32 1 0.48096100 0.58092800 0.86892300 1.0
Pb Pb33 1 0.01903900 0.08092800 0.86892300 1.0
Pb Pb34 1 0.51903900 0.91907200 0.36892300 1.0
Pb Pb35 1 0.01903900 0.58092800 0.63107700 1.0
Pb Pb36 1 0.48096100 0.08092800 0.63107700 1.0
Pb Pb37 1 0.98096100 0.91907200 0.13107700 1.0
Pb Pb38 1 0.98096100 0.41907200 0.36892300 1.0
Pb Pb39 1 0.51903900 0.41907200 0.13107700 1.0
O O40 1 0.09936200 0.88006500 0.27355900 1.0
O O41 1 0.59224700 0.09394500 0.25459300 1.0
O O42 1 0.19626800 0.71567900 0.17104100 1.0
O O43 1 0.41789000 0.81147000 0.99666000 1.0
O O44 1 0.09224700 0.90605500 0.75459300 1.0
O O45 1 0.86463300 0.98052200 0.41741000 1.0
O O46 1 0.19626800 0.21567900 0.32895900 1.0
O O47 1 0.25703700 0.73592800 0.83067900 1.0
O O48 1 0.80373200 0.78432100 0.67104100 1.0
O O49 1 0.24296300 0.23592800 0.83067900 1.0
O O50 1 0.59936200 0.61993500 0.72644100 1.0
O O51 1 0.87390400 0.61724900 0.46429400 1.0
O O52 1 0.37390400 0.88275100 0.53570600 1.0
O O53 1 0.08211000 0.31147000 0.99666000 1.0
O O54 1 0.62609600 0.61724900 0.03570600 1.0
O O55 1 0.90063800 0.61993500 0.77355900 1.0
O O56 1 0.40775300 0.90605500 0.74540700 1.0
O O57 1 0.27637000 0.50158400 0.42517200 1.0
O O58 1 0.91789000 0.18853000 0.49666000 1.0
O O59 1 0.87390400 0.11724900 0.03570600 1.0
O O60 1 0.86463300 0.48052200 0.08259000 1.0
O O61 1 0.36463300 0.51947800 0.58259000 1.0
O O62 1 0.74296300 0.26407200 0.16932100 1.0
O O63 1 0.09224700 0.40605500 0.74540700 1.0
O O64 1 0.13536700 0.01947800 0.58259000 1.0
O O65 1 0.58211000 0.68853000 0.49666000 1.0
O O66 1 0.13536700 0.51947800 0.91741000 1.0
O O67 1 0.75703700 0.76407200 0.16932100 1.0
O O68 1 0.90775300 0.59394500 0.25459300 1.0
O O69 1 0.37390400 0.38275100 0.96429400 1.0
O O70 1 0.12609600 0.38275100 0.53570600 1.0
O O71 1 0.22363000 0.50158400 0.07482800 1.0
O O72 1 0.63536700 0.98052200 0.08259000 1.0
O O73 1 0.62609600 0.11724900 0.46429400 1.0
O O74 1 0.91789000 0.68853000 0.00334000 1.0
O O75 1 0.27637000 0.00158400 0.07482800 1.0
O O76 1 0.12609600 0.88275100 0.96429400 1.0
O O77 1 0.72363000 0.49841600 0.57482800 1.0
O O78 1 0.69626800 0.78432100 0.82895900 1.0
O O79 1 0.77637000 0.49841600 0.92517200 1.0
O O80 1 0.59224700 0.59394500 0.24540700 1.0
O O81 1 0.69626800 0.28432100 0.67104100 1.0
O O82 1 0.08211000 0.81147000 0.50334000 1.0
O O83 1 0.90063800 0.11993500 0.72644100 1.0
O O84 1 0.90775300 0.09394500 0.24540700 1.0
O O85 1 0.75703700 0.26407200 0.33067900 1.0
O O86 1 0.40063800 0.88006500 0.22644100 1.0
O O87 1 0.30373200 0.71567900 0.32895900 1.0
O O88 1 0.80373200 0.28432100 0.82895900 1.0
O O89 1 0.30373200 0.21567900 0.17104100 1.0
O O90 1 0.63536700 0.48052200 0.41741000 1.0
O O91 1 0.25703700 0.23592800 0.66932100 1.0
O O92 1 0.40775300 0.40605500 0.75459300 1.0
O O93 1 0.09936200 0.38006500 0.22644100 1.0
O O94 1 0.58211000 0.18853000 0.00334000 1.0
O O95 1 0.24296300 0.73592800 0.66932100 1.0
O O96 1 0.36463300 0.01947800 0.91741000 1.0
O O97 1 0.41789000 0.31147000 0.50334000 1.0
O O98 1 0.74296300 0.76407200 0.33067900 1.0
O O99 1 0.72363000 0.99841600 0.92517200 1.0
O O100 1 0.77637000 0.99841600 0.57482800 1.0
O O101 1 0.40063800 0.38006500 0.27355900 1.0
O O102 1 0.22363000 0.00158400 0.42517200 1.0
O O103 1 0.59936200 0.11993500 0.77355900 1.0
