Ca8Mn8O23
传统材料 TRAMP-ID: mp-1247706 · 空间群: P1 (#1)
基础信息
化学式
Ca8Mn8O23
MP-ID
mp-1247706
元素数
3
位点数
156
密度
4.1973
g/cm³
体积
1,785.24
ų
晶胞参数 a
10.9100
Å
晶胞参数 b
15.2670
Å
晶胞参数 c
10.7182
Å
α 角
90.11
°
β 角
90.29
°
γ 角
90.06
°
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
-2.50013
eV/atom
能量/原子
-7.70895
eV/atom
凸包距离
0.0592
eV/atom
未修正能量
-6.9616
eV/atom
体积/原子
11.44
ų
c/a 比
0.9824
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
104.0009
μB
磁有序
FM
磁性位点数
32
磁化强度/体积
0.058260
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 · 0.590
元素家族
N/A
溶质分数
0.410
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.527
家族
O-rich Multi-Component
基质元素
O · 0.590
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-1247706
参考引用
The crystal structure and related material properties of Ca8Mn8O23 were obtained from the Materials Project database (MP-ID: mp-1247706, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Ca8Mn8O23
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.91000646
_cell_length_b 15.26700602
_cell_length_c 10.71823972
_cell_angle_alpha 90.10839871
_cell_angle_beta 90.28794877
_cell_angle_gamma 90.06162650
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca8Mn8O23
_chemical_formula_sum 'Ca32 Mn32 O92'
_cell_volume 1785.23681007
_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 0.02127654 0.12336126 0.50081731 1.0
Ca Ca1 1 0.01961503 0.11754885 0.98959356 1.0
Ca Ca2 1 0.02300809 0.62560791 0.49530274 1.0
Ca Ca3 1 0.02341320 0.62635611 0.99445446 1.0
Ca Ca4 1 0.52729138 0.12994581 0.50752491 1.0
Ca Ca5 1 0.53248814 0.12209438 0.97680376 1.0
Ca Ca6 1 0.52422376 0.62479988 0.49617421 1.0
Ca Ca7 1 0.52280023 0.62591699 0.99414150 1.0
Ca Ca8 1 0.48597615 0.38306024 0.99703503 1.0
Ca Ca9 1 0.47696843 0.38128332 0.51019617 1.0
Ca Ca10 1 0.47880281 0.87098172 0.99748980 1.0
Ca Ca11 1 0.47915301 0.86637173 0.51401879 1.0
Ca Ca12 1 0.96857207 0.38227643 0.99958293 1.0
Ca Ca13 1 0.97560723 0.37684647 0.50357351 1.0
Ca Ca14 1 0.97628021 0.87316943 0.00470511 1.0
Ca Ca15 1 0.97362551 0.87305647 0.50542921 1.0
Ca Ca16 1 0.22884885 0.39015319 0.25661754 1.0
Ca Ca17 1 0.22530575 0.37876139 0.74333918 1.0
Ca Ca18 1 0.22467902 0.87290049 0.24275842 1.0
Ca Ca19 1 0.22745712 0.87407634 0.74816174 1.0
Ca Ca20 1 0.73214343 0.38104985 0.24450786 1.0
Ca Ca21 1 0.72644679 0.37762395 0.74532906 1.0
Ca Ca22 1 0.73274441 0.86823377 0.24451227 1.0
Ca Ca23 1 0.72698608 0.87320244 0.74630155 1.0
Ca Ca24 1 0.24558414 0.11996122 0.25683577 1.0
Ca Ca25 1 0.27270444 0.12201623 0.74522022 1.0
Ca Ca26 1 0.27227497 0.62670638 0.25585867 1.0
Ca Ca27 1 0.27271462 0.62544768 0.75562011 1.0
Ca Ca28 1 0.78122030 0.12099763 0.25641845 1.0
Ca Ca29 1 0.77534487 0.12370465 0.75540983 1.0
Ca Ca30 1 0.77320097 0.62536037 0.25542665 1.0
Ca Ca31 1 0.77319760 0.62541181 0.75462980 1.0
Mn Mn32 1 0.99949448 0.99796094 0.24917564 1.0
Mn Mn33 1 0.99667595 0.99770228 0.75074620 1.0
Mn Mn34 1 0.99930220 0.50112833 0.24882633 1.0
Mn Mn35 1 0.99982963 0.50051381 0.74949302 1.0
Mn Mn36 1 0.51011171 0.98668040 0.24139889 1.0
Mn Mn37 1 0.50070011 0.99891708 0.74872272 1.0
Mn Mn38 1 0.49959062 0.50305829 0.25051129 1.0
Mn Mn39 1 0.50030531 0.50149602 0.74955371 1.0
Mn Mn40 1 0.25145694 0.00190918 0.00067631 1.0
Mn Mn41 1 0.24013495 0.99510192 0.50631784 1.0
Mn Mn42 1 0.24962515 0.50176714 0.00193799 1.0
Mn Mn43 1 0.25012811 0.50171937 0.50221213 1.0
Mn Mn44 1 0.75178628 0.00003314 0.99768420 1.0
Mn Mn45 1 0.74861049 0.00001611 0.50053231 1.0
Mn Mn46 1 0.74879394 0.50192069 0.99986698 1.0
Mn Mn47 1 0.75047861 0.49985691 0.49949192 1.0
Mn Mn48 1 0.25748723 0.24673932 0.97357204 1.0
Mn Mn49 1 0.24985881 0.25001013 0.49716205 1.0
Mn Mn50 1 0.24990461 0.75006591 0.00046592 1.0
Mn Mn51 1 0.25014406 0.75011333 0.49955668 1.0
Mn Mn52 1 0.75073571 0.24926808 0.99912925 1.0
Mn Mn53 1 0.75276277 0.24891147 0.50530567 1.0
Mn Mn54 1 0.74966924 0.74992170 0.99965458 1.0
Mn Mn55 1 0.75031234 0.74910437 0.50027247 1.0
Mn Mn56 1 0.99355390 0.25051636 0.25766775 1.0
Mn Mn57 1 0.99695742 0.24986934 0.74767177 1.0
Mn Mn58 1 0.99986164 0.74944394 0.24972927 1.0
Mn Mn59 1 0.00024683 0.74978573 0.74971327 1.0
Mn Mn60 1 0.51716999 0.25672958 0.26364781 1.0
Mn Mn61 1 0.50289853 0.25151135 0.74713049 1.0
Mn Mn62 1 0.49893664 0.74810290 0.25092655 1.0
Mn Mn63 1 0.50026558 0.74868720 0.75089894 1.0
O O64 1 0.10362789 0.26822646 0.59903653 1.0
O O65 1 0.10382294 0.77054331 0.10417363 1.0
O O66 1 0.10533617 0.77199814 0.60272964 1.0
O O67 1 0.58715687 0.26014560 0.10470941 1.0
O O68 1 0.59836824 0.26891031 0.60002711 1.0
O O69 1 0.60512365 0.77279793 0.10537087 1.0
O O70 1 0.60746292 0.76777198 0.60588175 1.0
O O71 1 0.39439671 0.21292774 0.36764813 1.0
O O72 1 0.40731469 0.23113272 0.89894488 1.0
O O73 1 0.39624857 0.72728445 0.39771644 1.0
O O74 1 0.39649288 0.73012851 0.89644361 1.0
O O75 1 0.89309105 0.22809661 0.40528423 1.0
O O76 1 0.89647780 0.22996589 0.90080400 1.0
O O77 1 0.89566332 0.72986460 0.39713258 1.0
O O78 1 0.89557053 0.72939902 0.89672365 1.0
O O79 1 0.15091601 0.23795131 0.34017946 1.0
O O80 1 0.13615987 0.22767320 0.85434021 1.0
O O81 1 0.14613022 0.73028943 0.35227143 1.0
O O82 1 0.14610919 0.72987509 0.85276308 1.0
O O83 1 0.65182181 0.22153751 0.35532669 1.0
O O84 1 0.64823679 0.22840669 0.85242330 1.0
O O85 1 0.64679250 0.72911322 0.35307048 1.0
O O86 1 0.64588102 0.72918165 0.85439243 1.0
O O87 1 0.35298717 0.26898520 0.64542859 1.0
O O88 1 0.35565967 0.77194290 0.14677522 1.0
O O89 1 0.35475115 0.77095163 0.64650684 1.0
O O90 1 0.85882690 0.27351189 0.14342507 1.0
O O91 1 0.84973318 0.27211810 0.64924253 1.0
O O92 1 0.85523745 0.76984869 0.14629688 1.0
O O93 1 0.85493707 0.77109433 0.64605917 1.0
O O94 1 0.35698226 0.48066867 0.14480864 1.0
O O95 1 0.35479884 0.47945614 0.64666902 1.0
O O96 1 0.35601369 0.99661965 0.16383333 1.0
O O97 1 0.35781999 0.97973737 0.63995029 1.0
O O98 1 0.85486789 0.47975519 0.14546656 1.0
O O99 1 0.85465571 0.47906079 0.64601817 1.0
O O100 1 0.85257917 0.98060412 0.14944430 1.0
O O101 1 0.84935339 0.97859901 0.64757244 1.0
O O102 1 0.14382872 0.01509243 0.35629245 1.0
O O103 1 0.14649090 0.02385497 0.85713884 1.0
O O104 1 0.14735328 0.51937770 0.35218539 1.0
O O105 1 0.14772740 0.51766618 0.85297296 1.0
O O106 1 0.62595494 0.03021894 0.35555275 1.0
O O107 1 0.64687869 0.02139592 0.85078060 1.0
O O108 1 0.64665155 0.51950333 0.35220808 1.0
O O109 1 0.64592271 0.52058320 0.85342083 1.0
O O110 1 0.39444283 0.02107297 0.89614881 1.0
O O111 1 0.39507682 0.52120220 0.39684383 1.0
O O112 1 0.39639256 0.51706198 0.89735938 1.0
O O113 1 0.89236072 0.02265927 0.39489947 1.0
O O114 1 0.89346367 0.01913338 0.89619662 1.0
O O115 1 0.89723856 0.51850520 0.39673804 1.0
O O116 1 0.89680390 0.51878552 0.89839344 1.0
O O117 1 0.10417401 0.47843541 0.10426236 1.0
O O118 1 0.10518450 0.47872100 0.60374662 1.0
O O119 1 0.10510689 0.98101496 0.10467654 1.0
O O120 1 0.09666945 0.97924001 0.60962207 1.0
O O121 1 0.60684430 0.47992674 0.10566522 1.0
O O122 1 0.60586587 0.48057401 0.60335577 1.0
O O123 1 0.60440266 0.98516178 0.09442959 1.0
O O124 1 0.60014680 0.98088061 0.59898415 1.0
O O125 1 0.01459873 0.37527545 0.28165728 1.0
O O126 1 0.01101817 0.37540169 0.78783315 1.0
O O127 1 0.00962600 0.87459482 0.29023213 1.0
O O128 1 0.01032284 0.87422742 0.79151355 1.0
O O129 1 0.49789548 0.37780555 0.28600915 1.0
O O130 1 0.50999487 0.37562031 0.78505211 1.0
O O131 1 0.50762868 0.87161220 0.29923216 1.0
O O132 1 0.51070757 0.87469710 0.78665532 1.0
O O133 1 0.48898751 0.12527492 0.71696748 1.0
O O134 1 0.48895860 0.62654679 0.20853692 1.0
O O135 1 0.48875764 0.62470787 0.71114024 1.0
O O136 1 0.00030811 0.12681064 0.20863487 1.0
O O137 1 0.98812400 0.12446148 0.71178315 1.0
O O138 1 0.98915612 0.62476737 0.20962152 1.0
O O139 1 0.98939655 0.62496440 0.71051378 1.0
O O140 1 0.24164699 0.13737297 0.04755434 1.0
O O141 1 0.24861122 0.12233436 0.52704642 1.0
O O142 1 0.23944065 0.62409975 0.03982315 1.0
O O143 1 0.23852467 0.62548505 0.54022560 1.0
O O144 1 0.74075242 0.12567964 0.04191529 1.0
O O145 1 0.73987621 0.12449241 0.54392844 1.0
O O146 1 0.73902811 0.62552744 0.04014551 1.0
O O147 1 0.74025232 0.62475254 0.53927671 1.0
O O148 1 0.26536767 0.37442374 0.46387216 1.0
O O149 1 0.25771198 0.36706090 0.98812549 1.0
O O150 1 0.26690085 0.87577215 0.45732812 1.0
O O151 1 0.26311338 0.87753606 0.96621053 1.0
O O152 1 0.75748873 0.37429545 0.45934723 1.0
O O153 1 0.75317287 0.37489160 0.96223966 1.0
O O154 1 0.75810069 0.87618813 0.45806373 1.0
O O155 1 0.75961454 0.87507236 0.96119532 1.0