Ca8Mn8O21
传统材料 TRAMP-ID: mp-1247596 · 空间群: P1 (#1)
基础信息
化学式
Ca8Mn8O21
MP-ID
mp-1247596
元素数
3
位点数
148
密度
3.9366
g/cm³
体积
1,849.48
ų
晶胞参数 a
10.9595
Å
晶胞参数 b
15.4282
Å
晶胞参数 c
10.9432
Å
α 角
90.00
°
β 角
91.68
°
γ 角
90.44
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-2.52178
eV/atom
能量/原子
-7.74470
eV/atom
凸包距离
0.0890
eV/atom
未修正能量
-6.9941
eV/atom
体积/原子
12.50
ų
c/a 比
0.9985
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
120.0000
μB
磁有序
FM
磁性位点数
32
磁化强度/体积
0.064880
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 · 0.568
元素家族
N/A
溶质分数
0.432
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.492
家族
O-rich Multi-Component
基质元素
O · 0.568
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-1247596
参考引用
The crystal structure and related material properties of Ca8Mn8O21 were obtained from the Materials Project database (MP-ID: mp-1247596, 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_Ca8Mn8O21
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.95947961
_cell_length_b 15.42821828
_cell_length_c 10.94319195
_cell_angle_alpha 89.99728411
_cell_angle_beta 91.68288909
_cell_angle_gamma 90.44047534
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca8Mn8O21
_chemical_formula_sum 'Ca32 Mn32 O84'
_cell_volume 1849.47949854
_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
Ca Ca0 1 0.99784919 0.11125565 0.51114437 1.0
Ca Ca1 1 0.99948547 0.11024238 0.00649593 1.0
Ca Ca2 1 0.00841239 0.62152452 0.51141854 1.0
Ca Ca3 1 0.01914539 0.62044948 0.99303196 1.0
Ca Ca4 1 0.54456903 0.12695304 0.47353188 1.0
Ca Ca5 1 0.54249770 0.12962093 0.98393238 1.0
Ca Ca6 1 0.52902563 0.62812215 0.51162252 1.0
Ca Ca7 1 0.53240217 0.62230756 0.97395473 1.0
Ca Ca8 1 0.50983321 0.38682015 0.98327867 1.0
Ca Ca9 1 0.50214602 0.37914452 0.50783944 1.0
Ca Ca10 1 0.51649272 0.86075978 0.98177156 1.0
Ca Ca11 1 0.49151416 0.86777757 0.50822609 1.0
Ca Ca12 1 0.96440410 0.38533995 0.00626347 1.0
Ca Ca13 1 0.96064366 0.38508421 0.50073424 1.0
Ca Ca14 1 0.95862812 0.88138740 0.00097696 1.0
Ca Ca15 1 0.96746048 0.87364080 0.51349552 1.0
Ca Ca16 1 0.23560618 0.39145274 0.25197269 1.0
Ca Ca17 1 0.23623606 0.39818915 0.77490030 1.0
Ca Ca18 1 0.23146069 0.89083184 0.26967275 1.0
Ca Ca19 1 0.22007920 0.87400278 0.73634061 1.0
Ca Ca20 1 0.75185093 0.37973987 0.25281992 1.0
Ca Ca21 1 0.73612251 0.38247537 0.75280439 1.0
Ca Ca22 1 0.76042516 0.86981004 0.25559060 1.0
Ca Ca23 1 0.73885456 0.86789154 0.75026449 1.0
Ca Ca24 1 0.22641855 0.11878624 0.23925198 1.0
Ca Ca25 1 0.22381448 0.11490728 0.74453918 1.0
Ca Ca26 1 0.23809753 0.62485909 0.26178324 1.0
Ca Ca27 1 0.26526999 0.62869183 0.74056417 1.0
Ca Ca28 1 0.78254429 0.12298104 0.25413222 1.0
Ca Ca29 1 0.78290601 0.12360690 0.75248043 1.0
Ca Ca30 1 0.78285128 0.62026143 0.25523775 1.0
Ca Ca31 1 0.77377990 0.62254356 0.75866150 1.0
Mn Mn32 1 0.99372162 0.99594909 0.25489613 1.0
Mn Mn33 1 0.99277366 0.99418064 0.75541766 1.0
Mn Mn34 1 0.00300202 0.50074651 0.25132987 1.0
Mn Mn35 1 0.99797910 0.49921887 0.75493102 1.0
Mn Mn36 1 0.50615366 0.98521723 0.23068293 1.0
Mn Mn37 1 0.50742163 0.99462784 0.73241348 1.0
Mn Mn38 1 0.50685687 0.48999726 0.24438442 1.0
Mn Mn39 1 0.49516545 0.50083903 0.74910282 1.0
Mn Mn40 1 0.24313954 0.99724449 0.01461760 1.0
Mn Mn41 1 0.23975719 0.00424244 0.51425216 1.0
Mn Mn42 1 0.25487269 0.50816781 0.01009421 1.0
Mn Mn43 1 0.23827168 0.49461100 0.51134084 1.0
Mn Mn44 1 0.74186383 0.00114245 0.99604723 1.0
Mn Mn45 1 0.74502866 0.99844197 0.49523694 1.0
Mn Mn46 1 0.75150483 0.50259712 0.00153354 1.0
Mn Mn47 1 0.74533183 0.50224013 0.50406647 1.0
Mn Mn48 1 0.26825360 0.23923332 0.95762021 1.0
Mn Mn49 1 0.26753784 0.24339837 0.45217903 1.0
Mn Mn50 1 0.26151231 0.75533684 0.97824901 1.0
Mn Mn51 1 0.24803962 0.75202086 0.49820808 1.0
Mn Mn52 1 0.75476607 0.24918159 0.00460241 1.0
Mn Mn53 1 0.75721443 0.24843124 0.50318481 1.0
Mn Mn54 1 0.75452664 0.74620755 0.00079959 1.0
Mn Mn55 1 0.75253568 0.74570998 0.50538236 1.0
Mn Mn56 1 0.99469576 0.25347443 0.25794818 1.0
Mn Mn57 1 0.99446098 0.25609513 0.76489851 1.0
Mn Mn58 1 0.99781706 0.75082017 0.26389634 1.0
Mn Mn59 1 0.99724723 0.75010990 0.75038450 1.0
Mn Mn60 1 0.51297829 0.25236463 0.24894219 1.0
Mn Mn61 1 0.51569407 0.24758663 0.74948550 1.0
Mn Mn62 1 0.51955972 0.74998337 0.26180254 1.0
Mn Mn63 1 0.50255432 0.74749341 0.74612577 1.0
O O64 1 0.09885605 0.77131008 0.60887661 1.0
O O65 1 0.58339968 0.26049980 0.08730702 1.0
O O66 1 0.58265783 0.25284146 0.59172797 1.0
O O67 1 0.59673171 0.75613180 0.10763594 1.0
O O68 1 0.60136761 0.76157592 0.60083302 1.0
O O69 1 0.39867185 0.18428542 0.34477157 1.0
O O70 1 0.40202294 0.18868171 0.84936274 1.0
O O71 1 0.40680462 0.69847478 0.36134544 1.0
O O72 1 0.40949135 0.73235823 0.89603072 1.0
O O73 1 0.91172676 0.23714210 0.42049878 1.0
O O74 1 0.91038864 0.23612239 0.92515689 1.0
O O75 1 0.89434142 0.72919688 0.40768270 1.0
O O76 1 0.89876345 0.73195687 0.90280898 1.0
O O77 1 0.16500443 0.25283400 0.29371531 1.0
O O78 1 0.16687724 0.25169919 0.80990880 1.0
O O79 1 0.16093830 0.75117493 0.33535637 1.0
O O80 1 0.14605585 0.73925621 0.85000826 1.0
O O81 1 0.65871703 0.22636505 0.35254320 1.0
O O82 1 0.66028349 0.22606883 0.85017821 1.0
O O83 1 0.65944183 0.72188195 0.35252866 1.0
O O84 1 0.64959453 0.72861105 0.85382467 1.0
O O85 1 0.35487961 0.76642028 0.64350506 1.0
O O86 1 0.84734310 0.27080898 0.15580136 1.0
O O87 1 0.85324831 0.27438018 0.65676972 1.0
O O88 1 0.86635569 0.77084257 0.14162858 1.0
O O89 1 0.85089240 0.76955903 0.64854766 1.0
O O90 1 0.35534733 0.51151631 0.16627178 1.0
O O91 1 0.34941356 0.49022965 0.64770465 1.0
O O92 1 0.34817507 0.00695318 0.16553448 1.0
O O93 1 0.34749684 0.00143797 0.66358375 1.0
O O94 1 0.85822139 0.48407209 0.14551856 1.0
O O95 1 0.85456778 0.47935551 0.64669261 1.0
O O96 1 0.84761075 0.98066893 0.14317671 1.0
O O97 1 0.84669885 0.97983223 0.64459276 1.0
O O98 1 0.14766941 0.01441693 0.36340044 1.0
O O99 1 0.15184239 0.00272758 0.86390847 1.0
O O100 1 0.15004878 0.50813004 0.35636648 1.0
O O101 1 0.14892724 0.52397495 0.86146264 1.0
O O102 1 0.63362896 0.02361573 0.33869041 1.0
O O103 1 0.63217474 0.03200134 0.84331200 1.0
O O104 1 0.62377005 0.52514761 0.36569687 1.0
O O105 1 0.64236219 0.51529257 0.85714533 1.0
O O106 1 0.39505632 0.51464989 0.90259150 1.0
O O107 1 0.88775049 0.01646939 0.39185974 1.0
O O108 1 0.88660936 0.01394850 0.89531991 1.0
O O109 1 0.89173164 0.51798641 0.39062218 1.0
O O110 1 0.89327399 0.51764842 0.89817055 1.0
O O111 1 0.11155797 0.47735019 0.10675852 1.0
O O112 1 0.09718715 0.47311370 0.61689063 1.0
O O113 1 0.09604286 0.97433809 0.11894727 1.0
O O114 1 0.09479649 0.98030754 0.61866316 1.0
O O115 1 0.61107461 0.48842901 0.10674204 1.0
O O116 1 0.59984295 0.48569952 0.61220109 1.0
O O117 1 0.58524780 0.99186429 0.07703362 1.0
O O118 1 0.58838338 0.99545287 0.57800667 1.0
O O119 1 0.99738616 0.37771980 0.28601982 1.0
O O120 1 0.01002842 0.37888621 0.80054473 1.0
O O121 1 0.99496304 0.87369932 0.29639066 1.0
O O122 1 0.99760908 0.87216019 0.79203107 1.0
O O123 1 0.47139492 0.37469003 0.29121068 1.0
O O124 1 0.48781016 0.37088723 0.77007229 1.0
O O125 1 0.47230624 0.87134285 0.29020720 1.0
O O126 1 0.51598478 0.87376621 0.77407757 1.0
O O127 1 0.48646695 0.62488789 0.71975511 1.0
O O128 1 0.99908982 0.12813149 0.21770750 1.0
O O129 1 0.99990063 0.12918142 0.72679395 1.0
O O130 1 0.00789216 0.62779918 0.21656074 1.0
O O131 1 0.99032416 0.62410275 0.71897740 1.0
O O132 1 0.22399936 0.12929272 0.02406066 1.0
O O133 1 0.22193288 0.13276678 0.53532553 1.0
O O134 1 0.23144531 0.65153313 0.05457221 1.0
O O135 1 0.23023495 0.62426569 0.52330372 1.0
O O136 1 0.74822132 0.12530142 0.04089829 1.0
O O137 1 0.75409691 0.12446197 0.53745946 1.0
O O138 1 0.74537567 0.62441817 0.03976899 1.0
O O139 1 0.74540546 0.62408005 0.54569424 1.0
O O140 1 0.28382332 0.37164771 0.47413676 1.0
O O141 1 0.29373993 0.35581466 0.99215433 1.0
O O142 1 0.28033211 0.88408326 0.47540578 1.0
O O143 1 0.29468641 0.87588596 0.99910567 1.0
O O144 1 0.74272185 0.37559350 0.46678030 1.0
O O145 1 0.74824117 0.37555380 0.96797236 1.0
O O146 1 0.74460699 0.87312550 0.46468623 1.0
O O147 1 0.74125415 0.87402891 0.96593382 1.0