基础信息
化学式
Na5Mn2O8
MP-ID
mp-780612
元素数
3
位点数
120
密度
2.7786
g/cm³
体积
1,686.79
ų
晶胞参数 a
10.4828
Å
晶胞参数 b
10.6307
Å
晶胞参数 c
15.1364
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
-1.66626
eV/atom
能量/原子
-5.97401
eV/atom
凸包距离
0.0547
eV/atom
未修正能量
-5.3852
eV/atom
体积/原子
14.06
ų
c/a 比
1.4439
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
13.7198
μB
磁有序
FiM
磁性位点数
16
磁化强度/体积
0.008130
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 · 0.533
元素家族
Metalloid-Nonmetal
溶质分数
0.467
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
0.9701
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.0655
J/mol·K
Ω 参数
30.7617
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
51.755%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.1795
越小混合越稳定
VEC
3.400
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.093
kJ/mol 且负值为放热混合
熵归一化
0.8830
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-780612
参考引用
The crystal structure and related material properties of Na5Mn2O8 were obtained from the Materials Project database (MP-ID: mp-780612, 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_Na5Mn2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.48284100
_cell_length_b 10.63065400
_cell_length_c 15.13637500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5Mn2O8
_chemical_formula_sum 'Na40 Mn16 O64'
_cell_volume 1686.78938988
_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
Na Na0 1 0.79640100 0.00352500 0.50369800 1.0
Na Na1 1 0.79640100 0.00352500 0.99630200 1.0
Na Na2 1 0.52014400 0.01057600 0.11276600 1.0
Na Na3 1 0.52014400 0.01057600 0.38723400 1.0
Na Na4 1 0.99390400 0.18440900 0.75000000 1.0
Na Na5 1 0.56518400 0.24501100 0.75000000 1.0
Na Na6 1 0.28043900 0.24218100 0.63795000 1.0
Na Na7 1 0.28043900 0.24218100 0.86205000 1.0
Na Na8 1 0.75835400 0.24404600 0.60334300 1.0
Na Na9 1 0.75835400 0.24404600 0.89665700 1.0
Na Na10 1 0.25835400 0.25595400 0.10334300 1.0
Na Na11 1 0.25835400 0.25595400 0.39665700 1.0
Na Na12 1 0.78043900 0.25781900 0.13795000 1.0
Na Na13 1 0.78043900 0.25781900 0.36205000 1.0
Na Na14 1 0.06518400 0.25498900 0.25000000 1.0
Na Na15 1 0.49390400 0.31559100 0.25000000 1.0
Na Na16 1 0.02014400 0.48942400 0.61276600 1.0
Na Na17 1 0.02014400 0.48942400 0.88723400 1.0
Na Na18 1 0.29640100 0.49647500 0.00369800 1.0
Na Na19 1 0.29640100 0.49647500 0.49630200 1.0
Na Na20 1 0.70359900 0.50352500 0.50369800 1.0
Na Na21 1 0.70359900 0.50352500 0.99630200 1.0
Na Na22 1 0.97985600 0.51057600 0.11276600 1.0
Na Na23 1 0.97985600 0.51057600 0.38723400 1.0
Na Na24 1 0.50609600 0.68440900 0.75000000 1.0
Na Na25 1 0.93481600 0.74501100 0.75000000 1.0
Na Na26 1 0.21956100 0.74218100 0.63795000 1.0
Na Na27 1 0.21956100 0.74218100 0.86205000 1.0
Na Na28 1 0.74164600 0.74404600 0.60334300 1.0
Na Na29 1 0.74164600 0.74404600 0.89665700 1.0
Na Na30 1 0.24164600 0.75595400 0.10334300 1.0
Na Na31 1 0.24164600 0.75595400 0.39665700 1.0
Na Na32 1 0.71956100 0.75781900 0.13795000 1.0
Na Na33 1 0.71956100 0.75781900 0.36205000 1.0
Na Na34 1 0.43481600 0.75498900 0.25000000 1.0
Na Na35 1 0.00609600 0.81559100 0.25000000 1.0
Na Na36 1 0.47985600 0.98942400 0.61276600 1.0
Na Na37 1 0.47985600 0.98942400 0.88723400 1.0
Na Na38 1 0.20359900 0.99647500 0.00369800 1.0
Na Na39 1 0.20359900 0.99647500 0.49630200 1.0
Mn Mn40 1 0.72599800 0.00508400 0.25000000 1.0
Mn Mn41 1 0.25726600 0.02262000 0.25000000 1.0
Mn Mn42 1 0.00674600 0.25291900 0.00104300 1.0
Mn Mn43 1 0.00674600 0.25291900 0.49895700 1.0
Mn Mn44 1 0.50674600 0.24708100 0.50104300 1.0
Mn Mn45 1 0.50674600 0.24708100 0.99895700 1.0
Mn Mn46 1 0.75726600 0.47738000 0.75000000 1.0
Mn Mn47 1 0.22599800 0.49491600 0.75000000 1.0
Mn Mn48 1 0.77400200 0.50508400 0.25000000 1.0
Mn Mn49 1 0.24273400 0.52262000 0.25000000 1.0
Mn Mn50 1 0.49325400 0.75291900 0.00104300 1.0
Mn Mn51 1 0.49325400 0.75291900 0.49895700 1.0
Mn Mn52 1 0.99325400 0.74708100 0.50104300 1.0
Mn Mn53 1 0.99325400 0.74708100 0.99895700 1.0
Mn Mn54 1 0.74273400 0.97738000 0.75000000 1.0
Mn Mn55 1 0.27400200 0.99491600 0.75000000 1.0
O O56 1 0.10197500 0.00861900 0.25000000 1.0
O O57 1 0.19121600 0.01408000 0.65712600 1.0
O O58 1 0.19121600 0.01408000 0.84287400 1.0
O O59 1 0.68328500 0.04592600 0.65872400 1.0
O O60 1 0.68328500 0.04592600 0.84127600 1.0
O O61 1 0.38947200 0.11045600 0.75000000 1.0
O O62 1 0.95242800 0.14469300 0.57068500 1.0
O O63 1 0.95242800 0.14469300 0.92931500 1.0
O O64 1 0.38748100 0.13580600 0.51152100 1.0
O O65 1 0.38748100 0.13580600 0.98847900 1.0
O O66 1 0.65041900 0.14829300 0.25000000 1.0
O O67 1 0.64126000 0.17236000 0.03543700 1.0
O O68 1 0.64126000 0.17236000 0.46456300 1.0
O O69 1 0.29421300 0.17963200 0.25000000 1.0
O O70 1 0.03997200 0.18935700 0.10003600 1.0
O O71 1 0.03997200 0.18935700 0.39996400 1.0
O O72 1 0.53997200 0.31064300 0.60003600 1.0
O O73 1 0.53997200 0.31064300 0.89996400 1.0
O O74 1 0.79421300 0.32036800 0.75000000 1.0
O O75 1 0.14126000 0.32764000 0.53543700 1.0
O O76 1 0.14126000 0.32764000 0.96456300 1.0
O O77 1 0.15041900 0.35170700 0.75000000 1.0
O O78 1 0.88748100 0.36419400 0.01152100 1.0
O O79 1 0.88748100 0.36419400 0.48847900 1.0
O O80 1 0.45242800 0.35530700 0.07068500 1.0
O O81 1 0.45242800 0.35530700 0.42931500 1.0
O O82 1 0.88947200 0.38954400 0.25000000 1.0
O O83 1 0.18328500 0.45407400 0.15872400 1.0
O O84 1 0.18328500 0.45407400 0.34127600 1.0
O O85 1 0.69121600 0.48592000 0.15712600 1.0
O O86 1 0.69121600 0.48592000 0.34287400 1.0
O O87 1 0.60197500 0.49138100 0.75000000 1.0
O O88 1 0.39802500 0.50861900 0.25000000 1.0
O O89 1 0.30878400 0.51408000 0.65712600 1.0
O O90 1 0.30878400 0.51408000 0.84287400 1.0
O O91 1 0.81671500 0.54592600 0.65872400 1.0
O O92 1 0.81671500 0.54592600 0.84127600 1.0
O O93 1 0.11052800 0.61045600 0.75000000 1.0
O O94 1 0.54757200 0.64469300 0.57068500 1.0
O O95 1 0.54757200 0.64469300 0.92931500 1.0
O O96 1 0.11251900 0.63580600 0.51152100 1.0
O O97 1 0.11251900 0.63580600 0.98847900 1.0
O O98 1 0.84958100 0.64829300 0.25000000 1.0
O O99 1 0.85874000 0.67236000 0.03543700 1.0
O O100 1 0.85874000 0.67236000 0.46456300 1.0
O O101 1 0.20578700 0.67963200 0.25000000 1.0
O O102 1 0.46002800 0.68935700 0.10003600 1.0
O O103 1 0.46002800 0.68935700 0.39996400 1.0
O O104 1 0.96002800 0.81064300 0.60003600 1.0
O O105 1 0.96002800 0.81064300 0.89996400 1.0
O O106 1 0.70578700 0.82036800 0.75000000 1.0
O O107 1 0.35874000 0.82764000 0.53543700 1.0
O O108 1 0.35874000 0.82764000 0.96456300 1.0
O O109 1 0.34958100 0.85170700 0.75000000 1.0
O O110 1 0.61251900 0.86419400 0.01152100 1.0
O O111 1 0.61251900 0.86419400 0.48847900 1.0
O O112 1 0.04757200 0.85530700 0.07068500 1.0
O O113 1 0.04757200 0.85530700 0.42931500 1.0
O O114 1 0.61052800 0.88954400 0.25000000 1.0
O O115 1 0.31671500 0.95407400 0.15872400 1.0
O O116 1 0.31671500 0.95407400 0.34127600 1.0
O O117 1 0.80878400 0.98592000 0.15712600 1.0
O O118 1 0.80878400 0.98592000 0.34287400 1.0
O O119 1 0.89802500 0.99138100 0.75000000 1.0
