Mn9(PbO5)4
传统材料 TRAMP-ID: mp-1199449 · 空间群: Pnma (#62)
基础信息
化学式
Mn9(PbO5)4
MP-ID
mp-1199449
元素数
3
位点数
132
密度
6.5116
g/cm³
体积
1,676.19
ų
晶胞参数 a
10.1854
Å
晶胞参数 b
11.5583
Å
晶胞参数 c
14.2381
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
-
能量属性
形成能/原子
-1.81351
eV/atom
能量/原子
-7.76102
eV/atom
凸包距离
0.0039
eV/atom
未修正能量
-6.8897
eV/atom
体积/原子
12.70
ų
c/a 比
1.3979
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
124.0000
μB
磁有序
FM
磁性位点数
36
磁化强度/体积
0.073980
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 · 0.606
元素家族
N/A
溶质分数
0.394
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.586
家族
O-rich Multi-Component
基质元素
O · 0.606
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-1199449
参考引用
The crystal structure and related material properties of Mn9(PbO5)4 were obtained from the Materials Project database (MP-ID: mp-1199449, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Mn9(PbO5)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.18536263
_cell_length_b 11.55826617
_cell_length_c 14.23812715
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn9(PbO5)4
_chemical_formula_sum 'Mn36 Pb16 O80'
_cell_volume 1676.18540266
_cell_formula_units_Z 4
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 0.66595862 0.25000000 0.17205968 1.0
Mn Mn1 1 0.83404138 0.25000000 0.67205968 1.0
Mn Mn2 1 0.33404138 0.75000000 0.82794032 1.0
Mn Mn3 1 0.16595862 0.75000000 0.32794032 1.0
Mn Mn4 1 0.58410858 0.38023844 0.67499764 1.0
Mn Mn5 1 0.91589142 0.11976156 0.17499764 1.0
Mn Mn6 1 0.41589142 0.88023844 0.32500236 1.0
Mn Mn7 1 0.08410858 0.61976156 0.82500236 1.0
Mn Mn8 1 0.41589142 0.61976156 0.32500236 1.0
Mn Mn9 1 0.08410858 0.88023844 0.82500236 1.0
Mn Mn10 1 0.58410858 0.11976156 0.67499764 1.0
Mn Mn11 1 0.91589142 0.38023844 0.17499764 1.0
Mn Mn12 1 0.57995712 0.61665495 0.83415977 1.0
Mn Mn13 1 0.92004288 0.88334505 0.33415977 1.0
Mn Mn14 1 0.42004288 0.11665495 0.16584023 1.0
Mn Mn15 1 0.07995712 0.38334505 0.66584023 1.0
Mn Mn16 1 0.42004288 0.38334505 0.16584023 1.0
Mn Mn17 1 0.07995712 0.11665495 0.66584023 1.0
Mn Mn18 1 0.57995712 0.88334505 0.83415977 1.0
Mn Mn19 1 0.92004288 0.61665495 0.33415977 1.0
Mn Mn20 1 0.83362499 0.75000000 0.83345503 1.0
Mn Mn21 1 0.66637501 0.75000000 0.33345503 1.0
Mn Mn22 1 0.16637501 0.25000000 0.16654497 1.0
Mn Mn23 1 0.33362499 0.25000000 0.66654497 1.0
Mn Mn24 1 0.67383224 0.48895424 0.32861133 1.0
Mn Mn25 1 0.82616776 0.01104576 0.82861133 1.0
Mn Mn26 1 0.32616776 0.98895424 0.67138867 1.0
Mn Mn27 1 0.17383224 0.51104576 0.17138867 1.0
Mn Mn28 1 0.32616776 0.51104576 0.67138867 1.0
Mn Mn29 1 0.17383224 0.98895424 0.17138867 1.0
Mn Mn30 1 0.67383224 0.01104576 0.32861133 1.0
Mn Mn31 1 0.82616776 0.48895424 0.82861133 1.0
Mn Mn32 1 0.50000000 -0.00000000 0.50000000 1.0
Mn Mn33 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn34 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn35 1 0.00000000 -0.00000000 0.00000000 1.0
Pb Pb36 1 0.21471464 0.75000000 0.55920553 1.0
Pb Pb37 1 0.28528536 0.75000000 0.05920553 1.0
Pb Pb38 1 0.78528536 0.25000000 0.44079447 1.0
Pb Pb39 1 0.71471464 0.25000000 0.94079447 1.0
Pb Pb40 1 0.42501113 0.25000000 0.39289691 1.0
Pb Pb41 1 0.07498887 0.25000000 0.89289691 1.0
Pb Pb42 1 0.57498887 0.75000000 0.60710309 1.0
Pb Pb43 1 0.92501113 0.75000000 0.10710309 1.0
Pb Pb44 1 0.14378232 0.05989547 0.42637843 1.0
Pb Pb45 1 0.35621768 0.44010453 0.92637843 1.0
Pb Pb46 1 0.85621768 0.55989547 0.57362157 1.0
Pb Pb47 1 0.64378232 0.94010453 0.07362157 1.0
Pb Pb48 1 0.85621768 0.94010453 0.57362157 1.0
Pb Pb49 1 0.64378232 0.55989547 0.07362157 1.0
Pb Pb50 1 0.14378232 0.44010453 0.42637843 1.0
Pb Pb51 1 0.35621768 0.05989547 0.92637843 1.0
O O52 1 0.57670749 0.62678963 0.40344369 1.0
O O53 1 0.92329251 0.87321037 0.90344369 1.0
O O54 1 0.42329251 0.12678963 0.59655631 1.0
O O55 1 0.07670749 0.37321037 0.09655631 1.0
O O56 1 0.42329251 0.37321037 0.59655631 1.0
O O57 1 0.07670749 0.12678963 0.09655631 1.0
O O58 1 0.57670749 0.87321037 0.40344369 1.0
O O59 1 0.92329251 0.62678963 0.90344369 1.0
O O60 1 0.59623168 0.38181002 0.41858596 1.0
O O61 1 0.90376832 0.11818998 0.91858596 1.0
O O62 1 0.40376832 0.88181002 0.58141404 1.0
O O63 1 0.09623168 0.61818998 0.08141404 1.0
O O64 1 0.40376832 0.61818998 0.58141404 1.0
O O65 1 0.09623168 0.88181002 0.08141404 1.0
O O66 1 0.59623168 0.11818998 0.41858596 1.0
O O67 1 0.90376832 0.38181002 0.91858596 1.0
O O68 1 0.64243906 0.49877456 0.58899143 1.0
O O69 1 0.85756094 0.00122544 0.08899143 1.0
O O70 1 0.35756094 0.99877456 0.41100857 1.0
O O71 1 0.14243906 0.50122544 0.91100857 1.0
O O72 1 0.35756094 0.50122544 0.41100857 1.0
O O73 1 0.14243906 0.99877456 0.91100857 1.0
O O74 1 0.64243906 0.00122544 0.58899143 1.0
O O75 1 0.85756094 0.49877456 0.08899143 1.0
O O76 1 0.67219699 0.75000000 0.90414819 1.0
O O77 1 0.82780301 0.75000000 0.40414819 1.0
O O78 1 0.32780301 0.25000000 0.09585181 1.0
O O79 1 0.17219699 0.25000000 0.59585181 1.0
O O80 1 0.66025954 0.49976069 0.90879949 1.0
O O81 1 0.83974046 0.00023931 0.40879949 1.0
O O82 1 0.33974046 -0.00023931 0.09120051 1.0
O O83 1 0.16025954 0.50023931 0.59120051 1.0
O O84 1 0.33974046 0.50023931 0.09120051 1.0
O O85 1 0.16025954 -0.00023931 0.59120051 1.0
O O86 1 0.66025954 0.00023931 0.90879949 1.0
O O87 1 0.83974046 0.49976069 0.40879949 1.0
O O88 1 0.82692968 0.25000000 0.10150301 1.0
O O89 1 0.67307032 0.25000000 0.60150301 1.0
O O90 1 0.17307032 0.75000000 0.89849699 1.0
O O91 1 0.32692968 0.75000000 0.39849699 1.0
O O92 1 0.91990643 0.36984179 0.59276620 1.0
O O93 1 0.58009357 0.13015821 0.09276620 1.0
O O94 1 0.08009357 0.86984179 0.40723380 1.0
O O95 1 0.41990643 0.63015821 0.90723380 1.0
O O96 1 0.08009357 0.63015821 0.40723380 1.0
O O97 1 0.41990643 0.86984179 0.90723380 1.0
O O98 1 0.91990643 0.13015821 0.59276620 1.0
O O99 1 0.58009357 0.36984179 0.09276620 1.0
O O100 1 0.49689767 0.25000000 0.23791513 1.0
O O101 1 0.00310233 0.25000000 0.73791513 1.0
O O102 1 0.50310233 0.75000000 0.76208487 1.0
O O103 1 0.99689767 0.75000000 0.26208487 1.0
O O104 1 0.50103222 0.75000000 0.25962255 1.0
O O105 1 0.99896778 0.75000000 0.75962255 1.0
O O106 1 0.49896778 0.25000000 0.74037745 1.0
O O107 1 0.00103222 0.25000000 0.24037745 1.0
O O108 1 0.74564216 0.13204548 0.74571612 1.0
O O109 1 0.75435784 0.36795452 0.24571612 1.0
O O110 1 0.25435784 0.63204548 0.25428388 1.0
O O111 1 0.24564216 0.86795452 0.75428388 1.0
O O112 1 0.25435784 0.86795452 0.25428388 1.0
O O113 1 0.24564216 0.63204548 0.75428388 1.0
O O114 1 0.74564216 0.36795452 0.74571612 1.0
O O115 1 0.75435784 0.13204548 0.24571612 1.0
O O116 1 0.50794273 0.50276740 0.25059247 1.0
O O117 1 0.99205727 0.99723260 0.75059247 1.0
O O118 1 0.49205727 0.00276740 0.74940753 1.0
O O119 1 0.00794273 0.49723260 0.24940753 1.0
O O120 1 0.49205727 0.49723260 0.74940753 1.0
O O121 1 0.00794273 0.00276740 0.24940753 1.0
O O122 1 0.50794273 0.99723260 0.25059247 1.0
O O123 1 0.99205727 0.50276740 0.75059247 1.0
O O124 1 0.75304163 0.62355186 0.26342054 1.0
O O125 1 0.74695837 0.87644814 0.76342054 1.0
O O126 1 0.24695837 0.12355186 0.73657946 1.0
O O127 1 0.25304163 0.37644814 0.23657946 1.0
O O128 1 0.24695837 0.37644814 0.73657946 1.0
O O129 1 0.25304163 0.12355186 0.23657946 1.0
O O130 1 0.75304163 0.87644814 0.26342054 1.0
O O131 1 0.74695837 0.62355186 0.76342054 1.0