基础信息
化学式
Mn7(PbO5)3
MP-ID
mp-704327
元素数
3
位点数
200
密度
6.5050
g/cm³
体积
2,544.87
ų
晶胞参数 a
10.2799
Å
晶胞参数 b
13.9353
Å
晶胞参数 c
17.7648
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pnma
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 |
|---|---|---|---|
| 9.94 | 8.8976 | 1.8 | (1,0,1) |
| 12.70 | 6.9677 | 55.2 | (0,2,0) |
| 16.16 | 5.4858 | 4.9 | (1,2,1) |
| 16.17 | 5.4822 | 2.5 | (0,2,2) |
| 17.25 | 5.1399 | 17.0 | (2,0,0) |
| 17.28 | 5.1312 | 31.2 | (1,0,3) |
| 21.48 | 4.1363 | 12.3 | (2,2,0) |
| 21.51 | 4.1317 | 22.8 | (1,2,3) |
| 23.28 | 3.8213 | 1.1 | (1,3,2) |
| 25.57 | 3.4838 | 100.0 | (0,4,0) |
| 26.06 | 3.4187 | 4.6 | (0,4,1) |
| 26.49 | 3.3646 | 5.3 | (3,0,1) |
| 26.52 | 3.3605 | 2.3 | (2,0,4) |
| 26.54 | 3.3581 | 3.0 | (1,0,5) |
| 27.27 | 3.2706 | 42.9 | (3,1,1) |
| 27.30 | 3.2669 | 48.5 | (2,1,4) |
| 27.32 | 3.2646 | 49.6 | (1,1,5) |
| 27.49 | 3.2440 | 4.1 | (1,4,1) |
| 27.50 | 3.2433 | 1.5 | (0,4,2) |
| 29.48 | 3.0299 | 11.7 | (3,2,1) |
| 29.51 | 3.0269 | 5.1 | (2,2,4) |
| 29.53 | 3.0251 | 7.1 | (1,2,5) |
| 30.13 | 2.9659 | 39.6 | (3,0,3) |
| 30.18 | 2.9608 | 19.5 | (0,0,6) |
能量属性
形成能/原子
-1.82471
eV/atom
能量/原子
-7.80437
eV/atom
凸包距离
0.0101
eV/atom
未修正能量
-6.9251
eV/atom
体积/原子
12.72
ų
c/a 比
1.7281
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
200.0000
μB
磁有序
FM
磁性位点数
56
磁化强度/体积
0.078590
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 · 0.600
元素家族
Metalloid-Nonmetal
溶质分数
0.400
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9174
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.6269
J/mol·K
Ω 参数
1.8265
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
45.629%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8422
越小混合越稳定
VEC
4.840
价电子浓度，影响相稳定性
混合焓 ΔH_mix
2.214
kJ/mol 且负值为放热混合
熵归一化
0.8350
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-704327
参考引用
The crystal structure and related material properties of Mn7(PbO5)3 were obtained from the Materials Project database (MP-ID: mp-704327, 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_Mn7(PbO5)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.27988790
_cell_length_b 13.93533711
_cell_length_c 17.76479565
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn7(PbO5)3
_chemical_formula_sum 'Mn56 Pb24 O120'
_cell_volume 2544.87276593
_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
Mn Mn0 1 0.24400840 0.49666217 0.08304658 1.0
Mn Mn1 1 0.25599160 0.99666217 0.41695342 1.0
Mn Mn2 1 0.75599160 0.50333783 0.58304658 1.0
Mn Mn3 1 0.74400840 0.00333783 0.91695342 1.0
Mn Mn4 1 0.75599160 0.50333783 0.91695342 1.0
Mn Mn5 1 0.74400840 0.00333783 0.58304658 1.0
Mn Mn6 1 0.24400840 0.49666217 0.41695342 1.0
Mn Mn7 1 0.25599160 0.99666217 0.08304658 1.0
Mn Mn8 1 0.50809556 0.99141685 0.33377761 1.0
Mn Mn9 1 0.99190444 0.49141685 0.16622239 1.0
Mn Mn10 1 0.49190444 0.00858315 0.83377761 1.0
Mn Mn11 1 0.00809556 0.50858315 0.66622239 1.0
Mn Mn12 1 0.49190444 0.00858315 0.66622239 1.0
Mn Mn13 1 0.00809556 0.50858315 0.83377761 1.0
Mn Mn14 1 0.50809556 0.99141685 0.16622239 1.0
Mn Mn15 1 0.99190444 0.49141685 0.33377761 1.0
Mn Mn16 1 0.49382426 0.49319777 0.16719809 1.0
Mn Mn17 1 0.00617574 0.99319777 0.33280191 1.0
Mn Mn18 1 0.50617574 0.50680223 0.66719809 1.0
Mn Mn19 1 0.99382426 0.00680223 0.83280191 1.0
Mn Mn20 1 0.50617574 0.50680223 0.83280191 1.0
Mn Mn21 1 0.99382426 0.00680223 0.66719809 1.0
Mn Mn22 1 0.49382426 0.49319777 0.33280191 1.0
Mn Mn23 1 0.00617574 0.99319777 0.16719809 1.0
Mn Mn24 1 0.74761082 0.14306319 0.41719434 1.0
Mn Mn25 1 0.75238918 0.64306319 0.08280566 1.0
Mn Mn26 1 0.25238918 0.85693681 0.91719434 1.0
Mn Mn27 1 0.24761082 0.35693681 0.58280566 1.0
Mn Mn28 1 0.25238918 0.85693681 0.58280566 1.0
Mn Mn29 1 0.24761082 0.35693681 0.91719434 1.0
Mn Mn30 1 0.74761082 0.14306319 0.08280566 1.0
Mn Mn31 1 0.75238918 0.64306319 0.41719434 1.0
Mn Mn32 1 0.74426299 0.35048584 0.08236870 1.0
Mn Mn33 1 0.75573701 0.85048584 0.41763130 1.0
Mn Mn34 1 0.25573701 0.64951416 0.58236870 1.0
Mn Mn35 1 0.24426299 0.14951416 0.91763130 1.0
Mn Mn36 1 0.25573701 0.64951416 0.91763130 1.0
Mn Mn37 1 0.24426299 0.14951416 0.58236870 1.0
Mn Mn38 1 0.74426299 0.35048584 0.41763130 1.0
Mn Mn39 1 0.75573701 0.85048584 0.08236870 1.0
Mn Mn40 1 0.74026459 0.49057091 0.25000000 1.0
Mn Mn41 1 0.75973541 0.99057091 0.25000000 1.0
Mn Mn42 1 0.25973541 0.50942909 0.75000000 1.0
Mn Mn43 1 0.24026459 0.00942909 0.75000000 1.0
Mn Mn44 1 0.50000000 0.50000000 -0.00000000 1.0
Mn Mn45 1 -0.00000000 -0.00000000 0.50000000 1.0
Mn Mn46 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn47 1 -0.00000000 -0.00000000 -0.00000000 1.0
Mn Mn48 1 -0.00000000 0.50000000 -0.00000000 1.0
Mn Mn49 1 0.50000000 -0.00000000 0.50000000 1.0
Mn Mn50 1 -0.00000000 0.50000000 0.50000000 1.0
Mn Mn51 1 0.50000000 -0.00000000 -0.00000000 1.0
Mn Mn52 1 0.24369563 0.49178244 0.25000000 1.0
Mn Mn53 1 0.25630437 0.99178244 0.25000000 1.0
Mn Mn54 1 0.75630437 0.50821756 0.75000000 1.0
Mn Mn55 1 0.74369563 0.00821756 0.75000000 1.0
Pb Pb56 1 0.64434403 0.73951725 0.25000000 1.0
Pb Pb57 1 0.85565597 0.23951725 0.25000000 1.0
Pb Pb58 1 0.35565597 0.26048275 0.75000000 1.0
Pb Pb59 1 0.14434403 0.76048275 0.75000000 1.0
Pb Pb60 1 0.05927648 0.75212564 0.05538388 1.0
Pb Pb61 1 0.44072352 0.25212564 0.44461612 1.0
Pb Pb62 1 0.94072352 0.24787436 0.55538388 1.0
Pb Pb63 1 0.55927648 0.74787436 0.94461612 1.0
Pb Pb64 1 0.94072352 0.24787436 0.94461612 1.0
Pb Pb65 1 0.55927648 0.74787436 0.55538388 1.0
Pb Pb66 1 0.05927648 0.75212564 0.44461612 1.0
Pb Pb67 1 0.44072352 0.25212564 0.05538388 1.0
Pb Pb68 1 0.98475444 0.73257812 0.25000000 1.0
Pb Pb69 1 0.51524556 0.23257812 0.25000000 1.0
Pb Pb70 1 0.01524556 0.26742188 0.75000000 1.0
Pb Pb71 1 0.48475444 0.76742188 0.75000000 1.0
Pb Pb72 1 0.39105834 0.74260603 0.11574119 1.0
Pb Pb73 1 0.10894166 0.24260603 0.38425881 1.0
Pb Pb74 1 0.60894166 0.25739397 0.61574119 1.0
Pb Pb75 1 0.89105834 0.75739397 0.88425881 1.0
Pb Pb76 1 0.60894166 0.25739397 0.88425881 1.0
Pb Pb77 1 0.89105834 0.75739397 0.61574119 1.0
Pb Pb78 1 0.39105834 0.74260603 0.38425881 1.0
Pb Pb79 1 0.10894166 0.24260603 0.11574119 1.0
O O80 1 0.82743110 0.07988210 0.50613885 1.0
O O81 1 0.67256890 0.57988210 0.99386115 1.0
O O82 1 0.17256890 0.92011790 0.00613885 1.0
O O83 1 0.32743110 0.42011790 0.49386115 1.0
O O84 1 0.17256890 0.92011790 0.49386115 1.0
O O85 1 0.32743110 0.42011790 0.00613885 1.0
O O86 1 0.82743110 0.07988210 0.99386115 1.0
O O87 1 0.67256890 0.57988210 0.50613885 1.0
O O88 1 0.84149845 0.42324894 0.99018444 1.0
O O89 1 0.65850155 0.92324894 0.50981556 1.0
O O90 1 0.15850155 0.57675106 0.49018444 1.0
O O91 1 0.34149845 0.07675106 0.00981556 1.0
O O92 1 0.15850155 0.57675106 0.00981556 1.0
O O93 1 0.34149845 0.07675106 0.49018444 1.0
O O94 1 0.84149845 0.42324894 0.50981556 1.0
O O95 1 0.65850155 0.92324894 0.99018444 1.0
O O96 1 0.57921655 0.07298219 0.41561433 1.0
O O97 1 0.92078345 0.57298219 0.08438567 1.0
O O98 1 0.42078345 0.92701781 0.91561433 1.0
O O99 1 0.07921655 0.42701781 0.58438567 1.0
O O100 1 0.42078345 0.92701781 0.58438567 1.0
O O101 1 0.07921655 0.42701781 0.91561433 1.0
O O102 1 0.57921655 0.07298219 0.08438567 1.0
O O103 1 0.92078345 0.57298219 0.41561433 1.0
O O104 1 0.56570023 0.41996960 0.08372267 1.0
O O105 1 0.93429977 0.91996960 0.41627733 1.0
O O106 1 0.43429977 0.58003040 0.58372267 1.0
O O107 1 0.06570023 0.08003040 0.91627733 1.0
O O108 1 0.43429977 0.58003040 0.91627733 1.0
O O109 1 0.06570023 0.08003040 0.58372267 1.0
O O110 1 0.56570023 0.41996960 0.41627733 1.0
O O111 1 0.93429977 0.91996960 0.08372267 1.0
O O112 1 0.85014511 0.06812366 0.32771205 1.0
O O113 1 0.64985489 0.56812366 0.17228795 1.0
O O114 1 0.14985489 0.93187634 0.82771205 1.0
O O115 1 0.35014511 0.43187634 0.67228795 1.0
O O116 1 0.14985489 0.93187634 0.67228795 1.0
O O117 1 0.35014511 0.43187634 0.82771205 1.0
O O118 1 0.85014511 0.06812366 0.17228795 1.0
O O119 1 0.64985489 0.56812366 0.32771205 1.0
O O120 1 0.83314112 0.41356900 0.17000190 1.0
O O121 1 0.66685888 0.91356900 0.32999810 1.0
O O122 1 0.16685888 0.58643100 0.67000190 1.0
O O123 1 0.33314112 0.08643100 0.82999810 1.0
O O124 1 0.16685888 0.58643100 0.82999810 1.0
O O125 1 0.33314112 0.08643100 0.67000190 1.0
O O126 1 0.83314112 0.41356900 0.32999810 1.0
O O127 1 0.66685888 0.91356900 0.17000190 1.0
O O128 1 0.84619932 0.75704266 0.00978030 1.0
O O129 1 0.65380068 0.25704266 0.49021970 1.0
O O130 1 0.15380068 0.24295734 0.50978030 1.0
O O131 1 0.34619932 0.74295734 0.99021970 1.0
O O132 1 0.15380068 0.24295734 0.99021970 1.0
O O133 1 0.34619932 0.74295734 0.50978030 1.0
O O134 1 0.84619932 0.75704266 0.49021970 1.0
O O135 1 0.65380068 0.25704266 0.00978030 1.0
O O136 1 0.81720235 0.73490538 0.16348232 1.0
O O137 1 0.68279765 0.23490538 0.33651768 1.0
O O138 1 0.18279765 0.26509462 0.66348232 1.0
O O139 1 0.31720235 0.76509462 0.83651768 1.0
O O140 1 0.18279765 0.26509462 0.83651768 1.0
O O141 1 0.31720235 0.76509462 0.66348232 1.0
O O142 1 0.81720235 0.73490538 0.33651768 1.0
O O143 1 0.68279765 0.23490538 0.16348232 1.0
O O144 1 0.60529259 0.74382388 0.07425905 1.0
O O145 1 0.89470741 0.24382388 0.42574095 1.0
O O146 1 0.39470741 0.25617612 0.57425905 1.0
O O147 1 0.10529259 0.75617612 0.92574095 1.0
O O148 1 0.39470741 0.25617612 0.92574095 1.0
O O149 1 0.10529259 0.75617612 0.57425905 1.0
O O150 1 0.60529259 0.74382388 0.42574095 1.0
O O151 1 0.89470741 0.24382388 0.07425905 1.0
O O152 1 0.40762851 0.56394383 0.25000000 1.0
O O153 1 0.09237149 0.06394383 0.25000000 1.0
O O154 1 0.59237149 0.43605617 0.75000000 1.0
O O155 1 0.90762851 0.93605617 0.75000000 1.0
O O156 1 0.41720275 0.91818236 0.25000000 1.0
O O157 1 0.08279725 0.41818236 0.25000000 1.0
O O158 1 0.58279725 0.08181764 0.75000000 1.0
O O159 1 0.91720275 0.58181764 0.75000000 1.0
O O160 1 0.82503358 0.07743381 0.66618928 1.0
O O161 1 0.67496642 0.57743381 0.83381072 1.0
O O162 1 0.17496642 0.92256619 0.16618928 1.0
O O163 1 0.32503358 0.42256619 0.33381072 1.0
O O164 1 0.17496642 0.92256619 0.33381072 1.0
O O165 1 0.32503358 0.42256619 0.16618928 1.0
O O166 1 0.82503358 0.07743381 0.83381072 1.0
O O167 1 0.67496642 0.57743381 0.66618928 1.0
O O168 1 0.83794355 0.43598018 0.83102080 1.0
O O169 1 0.66205645 0.93598018 0.66897920 1.0
O O170 1 0.16205645 0.56401982 0.33102080 1.0
O O171 1 0.33794355 0.06401982 0.16897920 1.0
O O172 1 0.16205645 0.56401982 0.16897920 1.0
O O173 1 0.33794355 0.06401982 0.33102080 1.0
O O174 1 0.83794355 0.43598018 0.66897920 1.0
O O175 1 0.66205645 0.93598018 0.83102080 1.0
O O176 1 0.93861484 0.91492544 0.25000000 1.0
O O177 1 0.56138516 0.41492544 0.25000000 1.0
O O178 1 0.06138516 0.08507456 0.75000000 1.0
O O179 1 0.43861484 0.58507456 0.75000000 1.0
O O180 1 0.92057217 0.56296538 0.25000000 1.0
O O181 1 0.57942783 0.06296538 0.25000000 1.0
O O182 1 0.07942783 0.43703462 0.75000000 1.0
O O183 1 0.42057217 0.93703462 0.75000000 1.0
O O184 1 0.59271897 0.43040932 0.58902335 1.0
O O185 1 0.90728103 0.93040932 0.91097665 1.0
O O186 1 0.40728103 0.56959068 0.08902335 1.0
O O187 1 0.09271897 0.06959068 0.41097665 1.0
O O188 1 0.40728103 0.56959068 0.41097665 1.0
O O189 1 0.09271897 0.06959068 0.08902335 1.0
O O190 1 0.59271897 0.43040932 0.91097665 1.0
O O191 1 0.90728103 0.93040932 0.58902335 1.0
O O192 1 0.57823802 0.07656801 0.91763073 1.0
O O193 1 0.92176198 0.57656801 0.58236927 1.0
O O194 1 0.42176198 0.92343199 0.41763073 1.0
O O195 1 0.07823802 0.42343199 0.08236927 1.0
O O196 1 0.42176198 0.92343199 0.08236927 1.0
O O197 1 0.07823802 0.42343199 0.41763073 1.0
O O198 1 0.57823802 0.07656801 0.58236927 1.0
O O199 1 0.92176198 0.57656801 0.91763073 1.0
