Ca3(Fe3O5)5
传统材料 TRAMP-ID: mp-1215136 · 空间群: C2 (#5)
基础信息
化学式
Ca3(Fe3O5)5
MP-ID
mp-1215136
元素数
3
位点数
86
密度
4.4179
g/cm³
体积
1,020.76
ų
晶胞参数 a
6.0760
Å
晶胞参数 b
6.0752
Å
晶胞参数 c
32.1258
Å
α 角
84.54
°
β 角
84.57
°
γ 角
60.00
°
空间群
C2
点群
2
晶体系统
Monoclinic
Bravais 格子
mC
稳定性
No
堆积分数
-
能量属性
形成能/原子
-1.87081
eV/atom
能量/原子
-7.84211
eV/atom
凸包距离
0.0610
eV/atom
未修正能量
-6.6557
eV/atom
体积/原子
11.87
ų
c/a 比
5.2874
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
147.8637
μB
磁有序
FM
磁性位点数
80
磁化强度/体积
0.144860
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 · 0.581
元素家族
N/A
溶质分数
0.419
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.488
家族
O-rich Multi-Component
基质元素
O · 0.581
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-1215136
参考引用
The crystal structure and related material properties of Ca3(Fe3O5)5 were obtained from the Materials Project database (MP-ID: mp-1215136, 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_Ca3(Fe3O5)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07594828
_cell_length_b 6.07522337
_cell_length_c 32.12581705
_cell_angle_alpha 84.54475002
_cell_angle_beta 84.57372328
_cell_angle_gamma 59.99605277
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3(Fe3O5)5
_chemical_formula_sum 'Ca6 Fe30 O50'
_cell_volume 1020.76378729
_cell_formula_units_Z 2
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 0.92508742 0.97089442 0.08674908 1.0
Ca Ca1 1 0.98273093 0.02910558 0.91325092 1.0
Ca Ca2 1 0.81831923 0.86455340 0.40687760 1.0
Ca Ca3 1 0.08975023 0.13544660 0.59312240 1.0
Ca Ca4 1 0.25533006 0.29970315 0.09936619 1.0
Ca Ca5 1 0.65439940 0.70029685 0.90063381 1.0
Fe Fe6 1 0.74221268 0.26946325 0.17223900 1.0
Fe Fe7 1 0.18391493 0.73053675 0.82776100 1.0
Fe Fe8 1 0.21477753 0.25662523 0.22787494 1.0
Fe Fe9 1 0.69927770 0.74337477 0.77212506 1.0
Fe Fe10 1 0.61269622 -0.00000000 0.00000000 1.0
Fe Fe11 1 0.33303771 0.89600486 0.32885856 1.0
Fe Fe12 1 0.55790114 0.10399514 0.67114144 1.0
Fe Fe13 1 0.53824105 0.58292557 0.24982908 1.0
Fe Fe14 1 0.37099571 0.41707443 0.75017092 1.0
Fe Fe15 1 0.34970746 0.37836277 0.32894668 1.0
Fe Fe16 1 0.05701690 0.62163723 0.67105332 1.0
Fe Fe17 1 0.86304923 0.90919418 0.27191903 1.0
Fe Fe18 1 0.04416243 0.09080582 0.72808097 1.0
Fe Fe19 1 0.22717035 0.77173967 0.17214657 1.0
Fe Fe20 1 0.17105659 0.22826033 0.82785343 1.0
Fe Fe21 1 0.45295883 0.15880618 0.50003409 1.0
Fe Fe22 1 0.11179910 0.84119382 0.49996591 1.0
Fe Fe23 1 0.80281409 0.50000000 0.50000000 1.0
Fe Fe24 1 0.95066454 0.33845165 0.99990026 1.0
Fe Fe25 1 0.28901645 0.66154835 0.00009974 1.0
Fe Fe26 1 0.68627902 0.21531539 0.82753728 1.0
Fe Fe27 1 0.72913169 0.78468461 0.17246272 1.0
Fe Fe28 1 0.75547628 0.80212416 0.59328020 1.0
Fe Fe29 1 0.15088064 0.19787584 0.40671980 1.0
Fe Fe30 1 0.59491679 0.64135128 0.07591101 1.0
Fe Fe31 1 0.31217908 0.35864872 0.92408899 1.0
Fe Fe32 1 0.47951196 0.52327141 0.42616434 1.0
Fe Fe33 1 0.42894771 0.47672859 0.57383566 1.0
Fe Fe34 1 0.57463886 0.60514854 0.67118639 1.0
Fe Fe35 1 0.85097379 0.39485146 0.32881361 1.0
O O36 1 0.70525500 0.54757943 0.56287330 1.0
O O37 1 0.81570772 0.45242057 0.43712670 1.0
O O38 1 0.88553047 0.92840543 0.21257293 1.0
O O39 1 0.02650882 0.07159457 0.78742707 1.0
O O40 1 0.19033484 0.23607446 0.29158430 1.0
O O41 1 0.71799360 0.76392554 0.70841570 1.0
O O42 1 0.50191675 0.13835399 0.56275738 1.0
O O43 1 0.20302811 0.86164601 0.43724262 1.0
O O44 1 0.07224985 0.09885480 0.14166126 1.0
O O45 1 0.31276591 0.90114520 0.85833874 1.0
O O46 1 0.79148264 0.85950007 0.48787773 1.0
O O47 1 0.13886044 0.14049993 0.51212227 1.0
O O48 1 0.40628306 0.24613510 0.43712530 1.0
O O49 1 0.08954345 0.75386490 0.56287470 1.0
O O50 1 0.21203156 0.72376818 0.29090996 1.0
O O51 1 0.22670969 0.27623182 0.70909004 1.0
O O52 1 0.30111754 0.63680313 0.06156121 1.0
O O53 1 -0.00051812 0.36319687 0.93843879 1.0
O O54 1 0.46583793 0.04914227 0.36355166 1.0
O O55 1 0.87853186 0.95085773 0.63644834 1.0
O O56 1 0.39932179 0.89911102 0.21213987 1.0
O O57 1 0.51057268 0.10088898 0.78786013 1.0
O O58 1 0.59909320 0.11549386 0.14179700 1.0
O O59 1 0.85638406 0.88450614 0.85820300 1.0
O O60 1 0.57702817 0.61969934 0.13917788 1.0
O O61 1 0.33590540 0.38030066 0.86082212 1.0
O O62 1 0.44161254 0.92607774 0.63646198 1.0
O O63 1 0.00415226 0.07392226 0.36353802 1.0
O O64 1 0.60550493 0.04693933 0.93840257 1.0
O O65 1 0.59084683 0.95306067 0.06159743 1.0
O O66 1 0.90639688 0.34781292 0.06142036 1.0
O O67 1 0.31563016 0.65218708 0.93857964 1.0
O O68 1 0.67805697 0.72651463 0.29097858 1.0
O O69 1 0.69555018 0.27348537 0.70902142 1.0
O O70 1 0.95023887 0.00000000 0.00000000 1.0
O O71 1 0.51126821 0.55621788 0.78764309 1.0
O O72 1 0.85512919 0.44378212 0.21235691 1.0
O O73 1 0.90361666 0.48866161 0.63648226 1.0
O O74 1 0.02876052 0.51133839 0.36351774 1.0
O O75 1 0.40089795 0.44281892 0.21215965 1.0
O O76 1 0.05587652 0.55718108 0.78784035 1.0
O O77 1 0.28417878 0.33203889 0.00223468 1.0
O O78 1 0.61845236 0.66796111 0.99776532 1.0
O O79 1 0.50006987 0.54507816 0.36220171 1.0
O O80 1 0.40734975 0.45492184 0.63779829 1.0
O O81 1 0.68122942 0.25737378 0.29101438 1.0
O O82 1 0.22961759 0.74262622 0.70898562 1.0
O O83 1 0.43451488 0.50000000 0.50000000 1.0
O O84 1 0.05587063 0.64199280 0.14191449 1.0
O O85 1 0.83977791 0.35800720 0.85808551 1.0