Mn2O3
传统材料 TRAMP-ID: mp-778470 · 空间群: P4_12_12 (#92)
基础信息
化学式
Mn2O3
MP-ID
mp-778470
元素数
2
位点数
160
密度
4.4429
g/cm³
体积
1,888.20
ų
晶胞参数 a
8.4955
Å
晶胞参数 b
8.4955
Å
晶胞参数 c
26.1617
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
-
能量属性
形成能/原子
-1.93507
eV/atom
能量/原子
-8.56865
eV/atom
凸包距离
0.0789
eV/atom
未修正能量
-7.4893
eV/atom
体积/原子
11.80
ų
c/a 比
3.0795
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
256.0027
μB
磁有序
FM
磁性位点数
64
磁化强度/体积
0.135580
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
N/A
溶质分数
0.400
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.614
家族
Binary Alloy
基质元素
O · 0.600
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-778470
参考引用
The crystal structure and related material properties of Mn2O3 were obtained from the Materials Project database (MP-ID: mp-778470, 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_Mn2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49554053
_cell_length_b 8.49554053
_cell_length_c 26.16167569
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2O3
_chemical_formula_sum 'Mn64 O96'
_cell_volume 1888.19824634
_cell_formula_units_Z 32
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 0.99806501 0.24833118 0.45402454 1.0
Mn Mn1 1 0.99059022 0.25158474 0.12613671 1.0
Mn Mn2 1 0.99014271 0.23482868 0.79156406 1.0
Mn Mn3 1 0.12422712 0.86787966 0.08274968 1.0
Mn Mn4 1 0.13212034 0.87577288 0.41725032 1.0
Mn Mn5 1 0.12936193 0.87063807 0.75000000 1.0
Mn Mn6 1 0.12536203 0.12536203 0.00000000 1.0
Mn Mn7 1 0.12576058 0.62309169 0.50087319 1.0
Mn Mn8 1 0.12659466 0.61957131 0.16384179 1.0
Mn Mn9 1 0.12294096 0.62008754 0.83057531 1.0
Mn Mn10 1 0.12309169 0.37423942 0.25087319 1.0
Mn Mn11 1 0.12008754 0.37705904 0.58057531 1.0
Mn Mn12 1 0.11957131 0.37340534 0.91384179 1.0
Mn Mn13 1 0.26517132 0.49014271 0.04156406 1.0
Mn Mn14 1 0.24841526 0.49059022 0.37613671 1.0
Mn Mn15 1 0.25166882 0.49806501 0.70402454 1.0
Mn Mn16 1 0.24833118 0.99806501 0.54597546 1.0
Mn Mn17 1 0.23482868 0.99014271 0.20843594 1.0
Mn Mn18 1 0.25158474 0.99059022 0.87386329 1.0
Mn Mn19 1 0.38042869 0.87340534 0.33615821 1.0
Mn Mn20 1 0.37991246 0.87705904 0.66942469 1.0
Mn Mn21 1 0.37690831 0.87423942 0.99912681 1.0
Mn Mn22 1 0.37340534 0.11957131 0.08615821 1.0
Mn Mn23 1 0.37705904 0.12008754 0.41942469 1.0
Mn Mn24 1 0.37463797 0.62536203 0.25000000 1.0
Mn Mn25 1 0.37423942 0.12309169 0.74912681 1.0
Mn Mn26 1 0.37063807 0.37063807 0.50000000 1.0
Mn Mn27 1 0.37577288 0.36787966 0.16725032 1.0
Mn Mn28 1 0.36787966 0.37577288 0.83274968 1.0
Mn Mn29 1 0.50940978 0.75158474 0.12386329 1.0
Mn Mn30 1 0.50985729 0.73482868 0.45843594 1.0
Mn Mn31 1 0.50193499 0.74833118 0.79597546 1.0
Mn Mn32 1 0.49806501 0.25166882 0.29597546 1.0
Mn Mn33 1 0.49059022 0.24841526 0.62386329 1.0
Mn Mn34 1 0.49014271 0.26517132 0.95843594 1.0
Mn Mn35 1 0.63212034 0.62422712 0.33274968 1.0
Mn Mn36 1 0.62422712 0.63212034 0.66725032 1.0
Mn Mn37 1 0.62936193 0.62936193 0.00000000 1.0
Mn Mn38 1 0.62576058 0.87690831 0.24912681 1.0
Mn Mn39 1 0.62536203 0.37463797 0.75000000 1.0
Mn Mn40 1 0.62659466 0.88042869 0.58615821 1.0
Mn Mn41 1 0.62294096 0.87991246 0.91942469 1.0
Mn Mn42 1 0.62008754 0.12294096 0.16942469 1.0
Mn Mn43 1 0.62309169 0.12576058 0.49912681 1.0
Mn Mn44 1 0.61957131 0.12659466 0.83615821 1.0
Mn Mn45 1 0.74841526 0.00940978 0.37386329 1.0
Mn Mn46 1 0.76517132 0.00985729 0.70843594 1.0
Mn Mn47 1 0.75166882 0.00193499 0.04597546 1.0
Mn Mn48 1 0.74833118 0.50193499 0.20402454 1.0
Mn Mn49 1 0.73482868 0.50985729 0.54156406 1.0
Mn Mn50 1 0.75158474 0.50940978 0.87613671 1.0
Mn Mn51 1 0.87991246 0.62294096 0.08057531 1.0
Mn Mn52 1 0.88042869 0.62659466 0.41384179 1.0
Mn Mn53 1 0.87690831 0.62576058 0.75087319 1.0
Mn Mn54 1 0.87423942 0.37690831 0.00087319 1.0
Mn Mn55 1 0.87705904 0.37991246 0.33057531 1.0
Mn Mn56 1 0.87340534 0.38042869 0.66384179 1.0
Mn Mn57 1 0.87463797 0.87463797 0.50000000 1.0
Mn Mn58 1 0.87063807 0.12936193 0.25000000 1.0
Mn Mn59 1 0.87577288 0.13212034 0.58274968 1.0
Mn Mn60 1 0.86787966 0.12422712 0.91725032 1.0
Mn Mn61 1 0.00985729 0.76517132 0.29156406 1.0
Mn Mn62 1 0.00940978 0.74841526 0.62613671 1.0
Mn Mn63 1 0.00193499 0.75166882 0.95402454 1.0
O O64 1 0.11459084 0.63858289 0.07923209 1.0
O O65 1 0.11432051 0.63903688 0.42409807 1.0
O O66 1 0.11561822 0.63252695 0.75373407 1.0
O O67 1 0.10605988 0.38723682 0.32300463 1.0
O O68 1 0.10295629 0.39744469 0.65351252 1.0
O O69 1 0.11872525 0.35630018 0.99654058 1.0
O O70 1 0.14369982 0.61872525 0.24654058 1.0
O O71 1 0.11276318 0.60605988 0.57300463 1.0
O O72 1 0.10255531 0.60295629 0.90351252 1.0
O O73 1 0.13843153 0.88896183 0.00372084 1.0
O O74 1 0.15601539 0.85625459 0.34472201 1.0
O O75 1 0.15648738 0.85838422 0.67543247 1.0
O O76 1 0.09695175 0.14875651 0.57952544 1.0
O O77 1 0.09445729 0.14088555 0.24539486 1.0
O O78 1 0.09690167 0.13337038 0.91504733 1.0
O O79 1 0.14374541 0.84398461 0.15527799 1.0
O O80 1 0.11103817 0.86156847 0.49627916 1.0
O O81 1 0.14161578 0.84351262 0.82456753 1.0
O O82 1 0.13337038 0.09690167 0.08495267 1.0
O O83 1 0.14875651 0.09695175 0.42047456 1.0
O O84 1 0.14088555 0.09445729 0.75460514 1.0
O O85 1 0.13252695 0.38438178 0.50373407 1.0
O O86 1 0.13903688 0.38567949 0.17409807 1.0
O O87 1 0.13858289 0.38540916 0.82923209 1.0
O O88 1 0.36096312 0.88567949 0.07590193 1.0
O O89 1 0.36141711 0.88540916 0.42076791 1.0
O O90 1 0.36747305 0.88438178 0.74626593 1.0
O O91 1 0.36662962 0.59690167 0.16504733 1.0
O O92 1 0.35911445 0.59445729 0.49539486 1.0
O O93 1 0.35124349 0.59695175 0.82952544 1.0
O O94 1 0.35625459 0.34398461 0.09472201 1.0
O O95 1 0.35838422 0.34351262 0.42543247 1.0
O O96 1 0.38896183 0.36156847 0.75372084 1.0
O O97 1 0.40554271 0.64088555 0.00460514 1.0
O O98 1 0.40309833 0.63337038 0.33495267 1.0
O O99 1 0.40304825 0.64875651 0.67047456 1.0
O O100 1 0.36156847 0.38896183 0.24627916 1.0
O O101 1 0.34351262 0.35838422 0.57456753 1.0
O O102 1 0.34398461 0.35625459 0.90527799 1.0
O O103 1 0.39744469 0.10295629 0.34648748 1.0
O O104 1 0.38723682 0.10605988 0.67699537 1.0
O O105 1 0.35630018 0.11872525 0.00345942 1.0
O O106 1 0.38127475 0.85630018 0.25345942 1.0
O O107 1 0.39394012 0.88723682 0.92699537 1.0
O O108 1 0.39704371 0.89744469 0.59648748 1.0
O O109 1 0.38438178 0.13252695 0.49626593 1.0
O O110 1 0.38540916 0.13858289 0.17076791 1.0
O O111 1 0.38567949 0.13903688 0.82590193 1.0
O O112 1 0.61432051 0.86096312 0.32590193 1.0
O O113 1 0.61459084 0.86141711 0.67076791 1.0
O O114 1 0.61561822 0.86747305 0.99626593 1.0
O O115 1 0.60295629 0.10255531 0.09648748 1.0
O O116 1 0.60605988 0.11276318 0.42699537 1.0
O O117 1 0.61872525 0.14369982 0.75345942 1.0
O O118 1 0.64369982 0.88127475 0.50345942 1.0
O O119 1 0.61276318 0.89394012 0.17699537 1.0
O O120 1 0.60255531 0.89704371 0.84648748 1.0
O O121 1 0.65648738 0.64161578 0.07456753 1.0
O O122 1 0.65601539 0.64374541 0.40527799 1.0
O O123 1 0.63843153 0.61103817 0.74627916 1.0
O O124 1 0.59695175 0.35124349 0.17047456 1.0
O O125 1 0.59445729 0.35911445 0.50460514 1.0
O O126 1 0.59690167 0.36662962 0.83495267 1.0
O O127 1 0.61103817 0.63843153 0.25372084 1.0
O O128 1 0.64374541 0.65601539 0.59472201 1.0
O O129 1 0.64161578 0.65648738 0.92543247 1.0
O O130 1 0.64875651 0.40304825 0.32952544 1.0
O O131 1 0.63337038 0.40309833 0.66504733 1.0
O O132 1 0.64088555 0.40554271 0.99539486 1.0
O O133 1 0.63252695 0.11561822 0.24626593 1.0
O O134 1 0.63903688 0.11432051 0.57590193 1.0
O O135 1 0.63858289 0.11459084 0.92076791 1.0
O O136 1 0.86141711 0.61459084 0.32923209 1.0
O O137 1 0.86096312 0.61432051 0.67409807 1.0
O O138 1 0.86747305 0.61561822 0.00373407 1.0
O O139 1 0.85911445 0.90554271 0.25460514 1.0
O O140 1 0.86662962 0.90309833 0.58495267 1.0
O O141 1 0.85124349 0.90304825 0.92047456 1.0
O O142 1 0.85625459 0.15601539 0.65527799 1.0
O O143 1 0.85838422 0.15648738 0.32456753 1.0
O O144 1 0.88896183 0.13843153 0.99627916 1.0
O O145 1 0.90304825 0.85124349 0.07952544 1.0
O O146 1 0.90309833 0.86662962 0.41504733 1.0
O O147 1 0.90554271 0.85911445 0.74539486 1.0
O O148 1 0.84351262 0.14161578 0.17543247 1.0
O O149 1 0.86156847 0.11103817 0.50372084 1.0
O O150 1 0.84398461 0.14374541 0.84472201 1.0
O O151 1 0.88723682 0.39394012 0.07300463 1.0
O O152 1 0.89744469 0.39704371 0.40351252 1.0
O O153 1 0.85630018 0.38127475 0.74654058 1.0
O O154 1 0.88127475 0.64369982 0.49654058 1.0
O O155 1 0.89704371 0.60255531 0.15351252 1.0
O O156 1 0.89394012 0.61276318 0.82300463 1.0
O O157 1 0.88438178 0.36747305 0.25373407 1.0
O O158 1 0.88540916 0.36141711 0.57923209 1.0
O O159 1 0.88567949 0.36096312 0.92409807 1.0