基础信息
化学式
P3Pb5O13
MP-ID
mp-1210036
元素数
3
位点数
42
密度
6.9504
g/cm³
体积
638.81
ų
晶胞参数 a
9.9330
Å
晶胞参数 b
9.9330
Å
晶胞参数 c
7.4762
Å
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
hP
稳定性
No
堆积分数
0.7405
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 |
|---|---|---|---|
| 17.86 | 4.9665 | 11.7 | (2,-1,-1,0) |
| 20.65 | 4.3011 | 32.1 | (2,0,-2,0) |
| 21.48 | 4.1369 | 28.8 | (2,-1,-1,1) |
| 23.80 | 3.7381 | 9.1 | (0,0,0,2) |
| 25.99 | 3.4284 | 52.7 | (1,0,-1,2) |
| 27.43 | 3.2514 | 46.5 | (3,-1,-2,0) |
| 29.92 | 2.9867 | 71.6 | (2,-1,-1,2) |
| 29.97 | 2.9816 | 100.0 | (3,-1,-2,1) |
| 31.19 | 2.8674 | 32.7 | (3,0,-3,0) |
| 31.71 | 2.8214 | 2.1 | (2,0,-2,2) |
| 36.17 | 2.4833 | 2.0 | (4,-2,-2,0) |
| 37.70 | 2.3858 | 1.7 | (4,-1,-3,0) |
| 38.19 | 2.3567 | 4.3 | (4,-2,-2,1) |
| 39.61 | 2.2752 | 9.8 | (3,0,-3,2) |
| 39.65 | 2.2729 | 1.8 | (4,-1,-3,1) |
| 40.50 | 2.2274 | 12.2 | (2,-1,-1,3) |
| 42.01 | 2.1506 | 5.0 | (4,0,-4,0) |
| 43.77 | 2.0684 | 34.9 | (4,-2,-2,2) |
| 45.08 | 2.0111 | 6.4 | (4,-3,-1,2) |
| 45.08 | 2.0111 | 12.8 | (4,-1,-3,2) |
| 45.88 | 1.9779 | 34.4 | (3,-1,-2,3) |
| 45.99 | 1.9735 | 8.3 | (5,-2,-3,0) |
| 47.66 | 1.9081 | 16.5 | (5,-2,-3,1) |
| 48.50 | 1.8772 | 10.4 | (5,-4,-1,0) |
能量属性
形成能/原子
-2.22181
eV/atom
能量/原子
-6.94244
eV/atom
凸包距离
0.0392
eV/atom
未修正能量
-6.5172
eV/atom
体积/原子
15.21
ų
c/a 比
0.7527
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
2.0057
μB
磁有序
FM
磁性位点数
2
磁化强度/体积
0.003140
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 · 0.619
元素家族
N/A
溶质分数
0.381
间隙分数
0.143
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.566
家族
Interstitial Alloy
基质元素
O · 0.619
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-1210036
参考引用
The crystal structure and related material properties of P3Pb5O13 were obtained from the Materials Project database (MP-ID: mp-1210036, 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_P3Pb5O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.93302836
_cell_length_b 9.93302836
_cell_length_c 7.47620100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000240
_symmetry_Int_Tables_number 1
_chemical_formula_structural P3Pb5O13
_chemical_formula_sum 'P6 Pb10 O26'
_cell_volume 638.81475852
_cell_formula_units_Z 2
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 0.39905300 0.03016900 0.25000000 1.0
P P1 1 0.60094700 0.96983100 0.75000000 1.0
P P2 1 0.96983100 0.36888400 0.25000000 1.0
P P3 1 0.03016900 0.63111600 0.75000000 1.0
P P4 1 0.63111600 0.60094700 0.25000000 1.0
P P5 1 0.36888400 0.39905300 0.75000000 1.0
Pb Pb6 1 0.33333300 0.66666700 0.00040400 1.0
Pb Pb7 1 0.66666700 0.33333300 0.99959600 1.0
Pb Pb8 1 0.66666700 0.33333300 0.50040400 1.0
Pb Pb9 1 0.33333300 0.66666700 0.49959600 1.0
Pb Pb10 1 0.23288800 0.23601500 0.25000000 1.0
Pb Pb11 1 0.76711200 0.76398500 0.75000000 1.0
Pb Pb12 1 0.76398500 0.99687400 0.25000000 1.0
Pb Pb13 1 0.23601500 0.00312600 0.75000000 1.0
Pb Pb14 1 0.00312600 0.76711200 0.25000000 1.0
Pb Pb15 1 0.99687400 0.23288800 0.75000000 1.0
O O16 1 0.14915600 0.47908300 0.25000000 1.0
O O17 1 0.85084400 0.52091700 0.75000000 1.0
O O18 1 0.52091700 0.67007300 0.25000000 1.0
O O19 1 0.47908300 0.32992700 0.75000000 1.0
O O20 1 0.32992700 0.85084400 0.25000000 1.0
O O21 1 0.67007300 0.14915600 0.75000000 1.0
O O22 1 0.00000000 0.00000000 0.25000000 1.0
O O23 1 0.00000000 0.00000000 0.75000000 1.0
O O24 1 0.58137800 0.11571800 0.25000000 1.0
O O25 1 0.41862200 0.88428200 0.75000000 1.0
O O26 1 0.88428200 0.46566000 0.25000000 1.0
O O27 1 0.11571800 0.53434000 0.75000000 1.0
O O28 1 0.53434000 0.41862200 0.25000000 1.0
O O29 1 0.46566000 0.58137800 0.75000000 1.0
O O30 1 0.34478200 0.08486300 0.08250300 1.0
O O31 1 0.65521800 0.91513700 0.91749700 1.0
O O32 1 0.91513700 0.25991900 0.08250300 1.0
O O33 1 0.65521800 0.91513700 0.58250300 1.0
O O34 1 0.08486300 0.74008100 0.91749700 1.0
O O35 1 0.34478200 0.08486300 0.41749700 1.0
O O36 1 0.74008100 0.65521800 0.08250300 1.0
O O37 1 0.08486300 0.74008100 0.58250300 1.0
O O38 1 0.25991900 0.34478200 0.91749700 1.0
O O39 1 0.91513700 0.25991900 0.41749700 1.0
O O40 1 0.25991900 0.34478200 0.58250300 1.0
O O41 1 0.74008100 0.65521800 0.41749700 1.0
