基础信息
化学式
Li5Mn12O24
MP-ID
mp-705961
元素数
3
位点数
123
密度
4.0049
g/cm³
体积
1,340.83
ų
晶胞参数 a
5.8366
Å
晶胞参数 b
6.0208
Å
晶胞参数 c
54.0157
Å
α 角
58.16
°
β 角
60.90
°
γ 角
61.02
°
空间群
Cm
点群
m
晶体系统
Monoclinic
Bravais 格子
mC
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 |
|---|---|---|---|
| 18.23 | 4.8676 | 100.0 | (0,1,0) |
| 18.28 | 4.8534 | 97.6 | (1,0,0) |
| 18.28 | 4.8532 | 97.9 | (1,1,9) |
| 18.31 | 4.8464 | 96.5 | (0,0,9) |
| 34.34 | 2.6115 | 16.3 | (0,2,9) |
| 34.41 | 2.6060 | 15.4 | (1,-1,-9) |
| 34.41 | 2.6060 | 15.5 | (1,2,18) |
| 34.47 | 2.6016 | 14.9 | (0,1,18) |
| 35.83 | 2.5062 | 13.4 | (1,-1,9) |
| 35.84 | 2.5055 | 13.4 | (1,2,0) |
| 35.87 | 2.5033 | 13.6 | (2,0,9) |
| 35.88 | 2.5026 | 13.6 | (2,2,9) |
| 35.92 | 2.5004 | 13.9 | (1,0,18) |
| 35.92 | 2.5003 | 13.8 | (2,1,18) |
| 35.93 | 2.4998 | 14.0 | (1,1,-9) |
| 35.93 | 2.4997 | 13.9 | (2,1,0) |
| 36.93 | 2.4338 | 10.1 | (0,2,0) |
| 37.05 | 2.4267 | 9.9 | (2,0,0) |
| 37.05 | 2.4266 | 10.0 | (2,2,18) |
| 37.10 | 2.4232 | 9.8 | (0,0,18) |
| 41.33 | 2.1843 | 77.7 | (0,2,18) |
| 43.84 | 2.0650 | 66.6 | (2,0,18) |
| 43.86 | 2.0643 | 66.6 | (2,2,0) |
| 46.60 | 1.9490 | 3.3 | (1,-2,0) |
能量属性
形成能/原子
-2.01030
eV/atom
能量/原子
-7.82103
eV/atom
凸包距离
0.0260
eV/atom
未修正能量
-6.9307
eV/atom
体积/原子
10.90
ų
c/a 比
9.2547
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
122.9844
μB
磁有序
FM
磁性位点数
36
磁化强度/体积
0.091720
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 · 0.585
元素家族
Metalloid-Nonmetal
溶质分数
0.415
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
0.9297
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.7294
J/mol·K
Ω 参数
1.0145
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
41.130%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0274
越小混合越稳定
VEC
4.512
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-4.053
kJ/mol 且负值为放热混合
熵归一化
0.8462
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-705961
参考引用
The crystal structure and related material properties of Li5Mn12O24 were obtained from the Materials Project database (MP-ID: mp-705961, 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_Li5Mn12O24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83654949
_cell_length_b 6.02082901
_cell_length_c 54.01567563
_cell_angle_alpha 58.15566901
_cell_angle_beta 60.89672459
_cell_angle_gamma 61.02013233
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn12O24
_chemical_formula_sum 'Li15 Mn36 O72'
_cell_volume 1340.83083358
_cell_formula_units_Z 3
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
Li Li0 1 0.10907728 0.13638768 0.01617206 1.0
Li Li1 1 0.13213111 0.11677799 0.12417897 1.0
Li Li2 1 0.11536814 0.13504891 0.34822349 1.0
Li Li3 1 0.11547382 0.13696566 0.45900470 1.0
Li Li4 1 0.86814249 0.88319168 0.20909054 1.0
Li Li5 1 0.12958651 0.11933732 0.56921428 1.0
Li Li6 1 0.89137362 0.86309049 0.31705542 1.0
Li Li7 1 0.13375229 0.11372414 0.67966611 1.0
Li Li8 1 0.88538495 0.86683027 0.42916353 1.0
Li Li9 1 0.13751904 0.11008117 0.79056743 1.0
Li Li10 1 0.87708804 0.87191643 0.54184802 1.0
Li Li11 1 0.86345390 0.88572293 0.65402265 1.0
Li Li12 1 0.86192588 0.88370665 0.76586427 1.0
Li Li13 1 0.86510618 0.88627235 0.87602797 1.0
Li Li14 1 0.89102360 0.86354812 0.98380330 1.0
Mn Mn15 1 0.99609113 0.50828428 0.05564284 1.0
Mn Mn16 1 0.49483121 0.50827815 0.05562035 1.0
Mn Mn17 1 0.00006261 0.49976315 0.16666728 1.0
Mn Mn18 1 0.50818704 0.48664850 0.11071623 1.0
Mn Mn19 1 0.49995461 0.00011189 0.16665426 1.0
Mn Mn20 1 0.49533164 0.00099215 0.05647224 1.0
Mn Mn21 1 0.50014472 0.49988596 0.16665556 1.0
Mn Mn22 1 0.00476977 0.49273612 0.27739471 1.0
Mn Mn23 1 0.49244796 0.51454953 0.22234151 1.0
Mn Mn24 1 0.50574016 0.49269016 0.27738709 1.0
Mn Mn25 1 0.00097828 0.50056525 0.38864659 1.0
Mn Mn26 1 0.50229320 0.50059393 0.33264109 1.0
Mn Mn27 1 0.50550137 0.00065784 0.27647963 1.0
Mn Mn28 1 0.00016900 0.50395660 0.50006721 1.0
Mn Mn29 1 0.50053621 0.50054395 0.38861667 1.0
Mn Mn30 1 0.49815613 -0.00099580 0.50053578 1.0
Mn Mn31 1 0.50117346 0.49810683 0.44418936 1.0
Mn Mn32 1 0.50057288 0.00092361 0.38866811 1.0
Mn Mn33 1 0.49581125 0.50411699 0.50003192 1.0
Mn Mn34 1 -0.00092746 0.50136267 0.61120322 1.0
Mn Mn35 1 0.50832726 0.48389700 0.55579103 1.0
Mn Mn36 1 0.49869908 0.50151258 0.61120372 1.0
Mn Mn37 1 -0.00136236 0.50102720 0.72236223 1.0
Mn Mn38 1 0.49896135 -0.00062782 0.72240960 1.0
Mn Mn39 1 0.49882057 0.49849448 0.66691421 1.0
Mn Mn40 1 0.49893607 -0.00207304 0.61162093 1.0
Mn Mn41 1 0.49862048 0.50091284 0.72235404 1.0
Mn Mn42 1 0.49847826 0.50071546 0.77805385 1.0
Mn Mn43 1 0.49730392 0.49658335 0.83430388 1.0
Mn Mn44 1 0.00354565 0.49192185 0.94440550 1.0
Mn Mn45 1 0.48861327 0.51806170 0.88951185 1.0
Mn Mn46 1 0.49972986 0.00250849 0.83310347 1.0
Mn Mn47 1 0.50483212 0.00018044 0.94337871 1.0
Mn Mn48 1 0.50503727 0.49201076 0.94441594 1.0
Mn Mn49 1 -0.00184378 0.49681499 0.83425383 1.0
Mn Mn50 1 0.50024167 0.50112331 -0.00016844 1.0
O O51 1 0.24556503 0.27768743 0.03102581 1.0
O O52 1 0.25025054 0.28345582 0.07952754 1.0
O O53 1 0.24698666 0.72442026 0.03130518 1.0
O O54 1 0.69745714 0.27791346 0.03099519 1.0
O O55 1 0.27543122 0.24942851 0.13945511 1.0
O O56 1 0.30317313 0.72171230 0.08109117 1.0
O O57 1 0.74674389 0.72605014 0.03119775 1.0
O O58 1 0.27787807 0.25500551 0.18771318 1.0
O O59 1 0.73110080 0.29907056 0.08196428 1.0
O O60 1 0.28110462 0.69959193 0.13743149 1.0
O O61 1 0.72036235 0.24861206 0.13910037 1.0
O O62 1 0.74451548 0.72175752 0.08109683 1.0
O O63 1 0.27997942 0.75167229 0.19415674 1.0
O O64 1 0.25554444 0.27904158 0.25206562 1.0
O O65 1 0.72227285 0.74553545 0.14552175 1.0
O O66 1 0.71882645 0.30095514 0.19584742 1.0
O O67 1 0.26901920 0.70212972 0.25116712 1.0
O O68 1 0.25236490 0.27675111 0.30198878 1.0
O O69 1 0.72455345 0.75081301 0.19381156 1.0
O O70 1 0.69723462 0.27908220 0.25207879 1.0
O O71 1 0.25089648 0.27527906 0.36364224 1.0
O O72 1 0.30271768 0.72293588 0.30211635 1.0
O O73 1 0.75388618 0.27511313 0.30183694 1.0
O O74 1 0.75138606 0.71545660 0.25352652 1.0
O O75 1 0.24871540 0.28219510 0.41332382 1.0
O O76 1 0.24953243 0.72124472 0.36438512 1.0
O O77 1 0.75453325 0.72290449 0.30212825 1.0
O O78 1 0.70069645 0.27600187 0.36359347 1.0
O O79 1 0.24682642 0.27417128 0.47538568 1.0
O O80 1 0.30044114 0.72520804 0.41383822 1.0
O O81 1 0.75137386 0.27893486 0.41311118 1.0
O O82 1 0.75243646 0.71945565 0.36397881 1.0
O O83 1 0.24884479 0.28486334 0.52427126 1.0
O O84 1 0.24813254 0.72375370 0.47550310 1.0
O O85 1 0.69920476 0.27409162 0.47528603 1.0
O O86 1 0.74902882 0.72530125 0.41386501 1.0
O O87 1 0.28153854 0.24496264 0.58366270 1.0
O O88 1 0.29780704 0.72468979 0.52585526 1.0
O O89 1 0.73881213 0.28842966 0.52609145 1.0
O O90 1 0.74968999 0.71995192 0.47562079 1.0
O O91 1 0.27655479 0.70208582 0.58291891 1.0
O O92 1 0.27311395 0.25092128 0.63354633 1.0
O O93 1 0.74715060 0.72473435 0.52586359 1.0
O O94 1 0.72233406 0.24384306 0.58375649 1.0
O O95 1 0.27920813 0.24943877 0.69439817 1.0
O O96 1 0.27735079 0.75091701 0.63915491 1.0
O O97 1 0.72658953 0.74986517 0.58867705 1.0
O O98 1 0.72470731 0.30088381 0.63869355 1.0
O O99 1 0.27357992 0.69905663 0.69469972 1.0
O O100 1 0.27448669 0.24966475 0.74457796 1.0
O O101 1 0.72037040 0.24933405 0.69424718 1.0
O O102 1 0.71861221 0.75035265 0.63916269 1.0
O O103 1 0.28044850 0.25142523 0.80517286 1.0
O O104 1 0.27772528 0.75206338 0.75022410 1.0
O O105 1 0.27629826 0.69817860 0.80562445 1.0
O O106 1 0.72493553 0.30056168 0.74995850 1.0
O O107 1 0.72377468 0.75066828 0.70003772 1.0
O O108 1 0.27843462 0.24898088 0.85491563 1.0
O O109 1 0.72258198 0.25111359 0.80508275 1.0
O O110 1 0.71911939 0.75235442 0.75005612 1.0
O O111 1 0.27728903 0.75785294 0.86089492 1.0
O O112 1 0.25501020 0.28003369 0.91889390 1.0
O O113 1 0.72562790 0.74420836 0.81170569 1.0
O O114 1 0.71585709 0.30166471 0.86304167 1.0
O O115 1 0.26677659 0.70245030 0.91833162 1.0
O O116 1 0.25354359 0.27281932 0.96888716 1.0
O O117 1 0.69571018 0.28035805 0.91887017 1.0
O O118 1 0.71812614 0.75815331 0.86079600 1.0
O O119 1 0.30252651 0.72202179 0.96913995 1.0
O O120 1 0.74920774 0.71669492 0.92059873 1.0
O O121 1 0.75269912 0.27492181 0.96883592 1.0
O O122 1 0.75321189 0.72230965 0.96911191 1.0
