基础信息
化学式
P2PbO7
MP-ID
mp-1203776
元素数
3
位点数
120
密度
4.5514
g/cm³
体积
1,668.70
ų
晶胞参数 a
11.8431
Å
晶胞参数 b
11.8431
Å
晶胞参数 c
11.8972
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4_12_12
点群
422
晶体系统
Tetragonal
Bravais 格子
tP
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 |
|---|---|---|---|
| 10.54 | 8.3934 | 15.0 | (1,0,1) |
| 10.56 | 8.3744 | 10.3 | (1,1,0) |
| 12.93 | 6.8480 | 5.1 | (1,1,1) |
| 14.96 | 5.9216 | 2.1 | (2,0,0) |
| 16.68 | 5.3157 | 6.6 | (1,0,2) |
| 16.72 | 5.3012 | 28.3 | (2,0,1) |
| 16.74 | 5.2964 | 7.5 | (2,1,0) |
| 18.29 | 4.8496 | 25.6 | (1,1,2) |
| 18.34 | 4.8386 | 100.0 | (2,1,1) |
| 21.22 | 4.1872 | 9.4 | (2,2,0) |
| 22.48 | 3.9557 | 33.3 | (2,1,2) |
| 22.51 | 3.9497 | 18.5 | (2,2,1) |
| 24.84 | 3.5842 | 38.8 | (1,1,3) |
| 24.93 | 3.5723 | 3.3 | (3,1,1) |
| 26.02 | 3.4240 | 19.9 | (2,2,2) |
| 27.11 | 3.2893 | 38.1 | (3,0,2) |
| 27.15 | 3.2847 | 35.2 | (3,2,0) |
| 28.11 | 3.1745 | 15.5 | (2,1,3) |
| 28.16 | 3.1693 | 40.7 | (3,1,2) |
| 28.18 | 3.1662 | 6.2 | (3,2,1) |
| 30.04 | 2.9743 | 23.7 | (0,0,4) |
| 30.18 | 2.9608 | 29.0 | (4,0,0) |
| 31.00 | 2.8847 | 6.5 | (1,0,4) |
| 31.06 | 2.8793 | 9.5 | (2,2,3) |
能量属性
形成能/原子
-2.03545
eV/atom
能量/原子
-6.95338
eV/atom
凸包距离
0.2029
eV/atom
未修正能量
-6.4725
eV/atom
体积/原子
13.91
ų
c/a 比
1.0046
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
7.9401
μB
磁有序
FiM
磁性位点数
12
磁化强度/体积
0.004760
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 · 0.700
元素家族
Metalloid-Nonmetal
溶质分数
0.300
间隙分数
0.200
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.8018
高熵判据（>1.0 视为高熵）
混合熵 ΔS
6.6663
J/mol·K
Ω 参数
0.4880
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
45.253%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.5526
越小混合越稳定
VEC
4.200
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-2.211
kJ/mol 且负值为放热混合
熵归一化
0.7298
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-1203776
参考引用
The crystal structure and related material properties of P2PbO7 were obtained from the Materials Project database (MP-ID: mp-1203776, 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_P2PbO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.84311800
_cell_length_b 11.84311800
_cell_length_c 11.89720500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2PbO7
_chemical_formula_sum 'P24 Pb12 O84'
_cell_volume 1668.69535800
_cell_formula_units_Z 12
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
P P0 1 0.92354400 0.34715600 0.70981200 1.0
P P1 1 0.07645600 0.65284400 0.20981200 1.0
P P2 1 0.84715600 0.57645600 0.45981200 1.0
P P3 1 0.15284400 0.42354400 0.95981200 1.0
P P4 1 0.65284400 0.07645600 0.79018800 1.0
P P5 1 0.34715600 0.92354400 0.29018800 1.0
P P6 1 0.57645600 0.84715600 0.54018800 1.0
P P7 1 0.42354400 0.15284400 0.04018800 1.0
P P8 1 0.10372500 0.18733600 0.70709500 1.0
P P9 1 0.89627500 0.81266400 0.20709500 1.0
P P10 1 0.68733600 0.39627500 0.45709500 1.0
P P11 1 0.31266400 0.60372500 0.95709500 1.0
P P12 1 0.81266400 0.89627500 0.79290500 1.0
P P13 1 0.18733600 0.10372500 0.29290500 1.0
P P14 1 0.39627500 0.68733600 0.54290500 1.0
P P15 1 0.60372500 0.31266400 0.04290500 1.0
P P16 1 0.93752500 0.18310100 0.53087900 1.0
P P17 1 0.06247500 0.81689900 0.03087900 1.0
P P18 1 0.68310100 0.56247500 0.28087900 1.0
P P19 1 0.31689900 0.43752500 0.78087900 1.0
P P20 1 0.81689900 0.06247500 0.96912100 1.0
P P21 1 0.18310100 0.93752500 0.46912100 1.0
P P22 1 0.56247500 0.68310100 0.71912100 1.0
P P23 1 0.43752500 0.31689900 0.21912100 1.0
Pb Pb24 1 0.61769200 0.38230800 0.75000000 1.0
Pb Pb25 1 0.38230800 0.61769200 0.25000000 1.0
Pb Pb26 1 0.88230800 0.88230800 0.50000000 1.0
Pb Pb27 1 0.11769200 0.11769200 0.00000000 1.0
Pb Pb28 1 0.65683000 0.07049400 0.22182200 1.0
Pb Pb29 1 0.34317000 0.92950600 0.72182200 1.0
Pb Pb30 1 0.57049400 0.84317000 0.97182200 1.0
Pb Pb31 1 0.42950600 0.15683000 0.47182200 1.0
Pb Pb32 1 0.92950600 0.34317000 0.27817800 1.0
Pb Pb33 1 0.07049400 0.65683000 0.77817800 1.0
Pb Pb34 1 0.84317000 0.57049400 0.02817800 1.0
Pb Pb35 1 0.15683000 0.42950600 0.52817800 1.0
O O36 1 0.99269900 0.43684000 0.65037100 1.0
O O37 1 0.00730100 0.56316000 0.15037100 1.0
O O38 1 0.93684000 0.50730100 0.40037100 1.0
O O39 1 0.06316000 0.49269900 0.90037100 1.0
O O40 1 0.56316000 0.00730100 0.84962900 1.0
O O41 1 0.43684000 0.99269900 0.34962900 1.0
O O42 1 0.50730100 0.93684000 0.59962900 1.0
O O43 1 0.49269900 0.06316000 0.09962900 1.0
O O44 1 0.83183800 0.38495800 0.78685300 1.0
O O45 1 0.16816200 0.61504200 0.28685300 1.0
O O46 1 0.88495800 0.66816200 0.53685300 1.0
O O47 1 0.11504200 0.33183800 0.03685300 1.0
O O48 1 0.61504200 0.16816200 0.71314700 1.0
O O49 1 0.38495800 0.83183800 0.21314700 1.0
O O50 1 0.66816200 0.88495800 0.46314700 1.0
O O51 1 0.33183800 0.11504200 0.96314700 1.0
O O52 1 0.15096200 0.10337300 0.78769900 1.0
O O53 1 0.84903800 0.89662700 0.28769900 1.0
O O54 1 0.60337300 0.34903800 0.53769900 1.0
O O55 1 0.39662700 0.65096200 0.03769900 1.0
O O56 1 0.89662700 0.84903800 0.71230100 1.0
O O57 1 0.10337300 0.15096200 0.21230100 1.0
O O58 1 0.34903800 0.60337300 0.46230100 1.0
O O59 1 0.65096200 0.39662700 0.96230100 1.0
O O60 1 0.18250700 0.26630900 0.64563000 1.0
O O61 1 0.81749300 0.73369100 0.14563000 1.0
O O62 1 0.76630900 0.31749300 0.39563000 1.0
O O63 1 0.23369100 0.68250700 0.89563000 1.0
O O64 1 0.73369100 0.81749300 0.85437000 1.0
O O65 1 0.26630900 0.18250700 0.35437000 1.0
O O66 1 0.31749300 0.76630900 0.60437000 1.0
O O67 1 0.68250700 0.23369100 0.10437000 1.0
O O68 1 0.86501800 0.09353100 0.48165100 1.0
O O69 1 0.13498200 0.90646900 0.98165100 1.0
O O70 1 0.59353100 0.63498200 0.23165100 1.0
O O71 1 0.40646900 0.36501800 0.73165100 1.0
O O72 1 0.90646900 0.13498200 0.01834900 1.0
O O73 1 0.09353100 0.86501800 0.51834900 1.0
O O74 1 0.63498200 0.59353100 0.76834900 1.0
O O75 1 0.36501800 0.40646900 0.26834900 1.0
O O76 1 0.00382100 0.26061300 0.45288000 1.0
O O77 1 0.99617900 0.73938700 0.95288000 1.0
O O78 1 0.76061300 0.49617900 0.20288000 1.0
O O79 1 0.23938700 0.50382100 0.70288000 1.0
O O80 1 0.73938700 0.99617900 0.04712000 1.0
O O81 1 0.26061300 0.00382100 0.54712000 1.0
O O82 1 0.49617900 0.76061300 0.79712000 1.0
O O83 1 0.50382100 0.23938700 0.29712000 1.0
O O84 1 0.00825600 0.26074200 0.77481400 1.0
O O85 1 0.99174400 0.73925800 0.27481400 1.0
O O86 1 0.76074200 0.49174400 0.52481400 1.0
O O87 1 0.23925800 0.50825600 0.02481400 1.0
O O88 1 0.73925800 0.99174400 0.72518600 1.0
O O89 1 0.26074200 0.00825600 0.22518600 1.0
O O90 1 0.49174400 0.76074200 0.47518600 1.0
O O91 1 0.50825600 0.23925800 0.97518600 1.0
O O92 1 0.02573200 0.12158100 0.61600100 1.0
O O93 1 0.97426800 0.87841900 0.11600100 1.0
O O94 1 0.62158100 0.47426800 0.36600100 1.0
O O95 1 0.37841900 0.52573200 0.86600100 1.0
O O96 1 0.87841900 0.97426800 0.88399900 1.0
O O97 1 0.12158100 0.02573200 0.38399900 1.0
O O98 1 0.47426800 0.62158100 0.63399900 1.0
O O99 1 0.52573200 0.37841900 0.13399900 1.0
O O100 1 0.86690700 0.26133700 0.61848200 1.0
O O101 1 0.13309300 0.73866300 0.11848200 1.0
O O102 1 0.76133700 0.63309300 0.36848200 1.0
O O103 1 0.23866300 0.36690700 0.86848200 1.0
O O104 1 0.73866300 0.13309300 0.88151800 1.0
O O105 1 0.26133700 0.86690700 0.38151800 1.0
O O106 1 0.63309300 0.76133700 0.63151800 1.0
O O107 1 0.36690700 0.23866300 0.13151800 1.0
O O108 1 0.62130700 0.10429700 0.42148400 1.0
O O109 1 0.37869300 0.89570300 0.92148400 1.0
O O110 1 0.60429700 0.87869300 0.17148400 1.0
O O111 1 0.39570300 0.12130700 0.67148400 1.0
O O112 1 0.89570300 0.37869300 0.07851600 1.0
O O113 1 0.10429700 0.62130700 0.57851600 1.0
O O114 1 0.87869300 0.60429700 0.82851600 1.0
O O115 1 0.12130700 0.39570300 0.32851600 1.0
O O116 1 0.15309900 0.84690100 0.75000000 1.0
O O117 1 0.84690100 0.15309900 0.25000000 1.0
O O118 1 0.34690100 0.34690100 0.50000000 1.0
O O119 1 0.65309900 0.65309900 0.00000000 1.0
