Ca11Cr7O28
传统材料 TRAMP-ID: mp-677284 · 空间群: R3c (#161)
基础信息
化学式
Ca11Cr7O28
MP-ID
mp-677284
元素数
3
位点数
92
密度
3.1781
g/cm³
体积
1,309.18
ų
晶胞参数 a
14.2782
Å
晶胞参数 b
14.2782
Å
晶胞参数 c
14.2782
Å
α 角
44.68
°
β 角
44.68
°
γ 角
44.68
°
空间群
R3c
点群
3m
晶体系统
Trigonal
Bravais 格子
hR
稳定性
No
堆积分数
-
能量属性
形成能/原子
-2.58256
eV/atom
能量/原子
-7.54290
eV/atom
凸包距离
0.1108
eV/atom
未修正能量
-6.8205
eV/atom
体积/原子
14.23
ų
c/a 比
1.0000
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
5.7888
μB
磁有序
FiM
磁性位点数
12
磁化强度/体积
0.004420
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 · 0.609
元素家族
N/A
溶质分数
0.391
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.510
家族
O-rich Multi-Component
基质元素
O · 0.609
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-677284
参考引用
The crystal structure and related material properties of Ca11Cr7O28 were obtained from the Materials Project database (MP-ID: mp-677284, 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_Ca11Cr7O28
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.27816453
_cell_length_b 14.27816453
_cell_length_c 14.27816494
_cell_angle_alpha 44.68348309
_cell_angle_beta 44.68348309
_cell_angle_gamma 44.68348222
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca11Cr7O28
_chemical_formula_sum 'Ca22 Cr14 O56'
_cell_volume 1309.17931386
_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 0.92022600 0.92022600 0.92022600 1.0
Ca Ca1 1 0.72656400 0.72656400 0.72656400 1.0
Ca Ca2 1 0.78712900 0.38068700 0.80505900 1.0
Ca Ca3 1 0.38068700 0.80505900 0.78712900 1.0
Ca Ca4 1 0.80505900 0.78712900 0.38068700 1.0
Ca Ca5 1 0.66548300 0.29454800 0.69437100 1.0
Ca Ca6 1 0.28712900 0.30505900 0.88068700 1.0
Ca Ca7 1 0.29454800 0.69437100 0.66548300 1.0
Ca Ca8 1 0.69437100 0.66548300 0.29454800 1.0
Ca Ca9 1 0.07998500 0.63071000 0.66087300 1.0
Ca Ca10 1 0.88068700 0.28712900 0.30505900 1.0
Ca Ca11 1 0.66087300 0.07998500 0.63071000 1.0
Ca Ca12 1 0.30505900 0.88068700 0.28712900 1.0
Ca Ca13 1 0.16548300 0.19437100 0.79454800 1.0
Ca Ca14 1 0.63071000 0.66087300 0.07998500 1.0
Ca Ca15 1 0.42022600 0.42022600 0.42022600 1.0
Ca Ca16 1 0.79454800 0.16548300 0.19437100 1.0
Ca Ca17 1 0.19437100 0.79454800 0.16548300 1.0
Ca Ca18 1 0.16087300 0.13071000 0.57998500 1.0
Ca Ca19 1 0.13071000 0.57998500 0.16087300 1.0
Ca Ca20 1 0.57998500 0.16087300 0.13071000 1.0
Ca Ca21 1 0.22656400 0.22656400 0.22656400 1.0
Cr Cr22 1 0.99369900 0.99369900 0.99369900 1.0
Cr Cr23 1 0.99309100 0.55432600 0.02839000 1.0
Cr Cr24 1 0.55432600 0.02839000 0.99309100 1.0
Cr Cr25 1 0.02839000 0.99309100 0.55432600 1.0
Cr Cr26 1 0.91030100 0.40847100 0.95516900 1.0
Cr Cr27 1 0.40847100 0.95516900 0.91030100 1.0
Cr Cr28 1 0.95516900 0.91030100 0.40847100 1.0
Cr Cr29 1 0.49369900 0.49369900 0.49369900 1.0
Cr Cr30 1 0.05432600 0.49309100 0.52839000 1.0
Cr Cr31 1 0.52839000 0.05432600 0.49309100 1.0
Cr Cr32 1 0.49309100 0.52839000 0.05432600 1.0
Cr Cr33 1 0.90847100 0.41030100 0.45516900 1.0
Cr Cr34 1 0.45516900 0.90847100 0.41030100 1.0
Cr Cr35 1 0.41030100 0.45516900 0.90847100 1.0
O O36 1 0.03976100 0.03976100 0.03976100 1.0
O O37 1 0.97138400 0.82505000 0.12517000 1.0
O O38 1 0.82505000 0.12517000 0.97138400 1.0
O O39 1 0.12517000 0.97138400 0.82505000 1.0
O O40 1 0.97966100 0.66325600 0.05862200 1.0
O O41 1 0.66325600 0.05862200 0.97966100 1.0
O O42 1 0.05862200 0.97966100 0.66325600 1.0
O O43 1 0.59529600 0.84623100 0.08850200 1.0
O O44 1 0.36567800 0.10600600 0.08723500 1.0
O O45 1 0.08723500 0.36567800 0.10600600 1.0
O O46 1 0.81580100 0.57066600 0.12784700 1.0
O O47 1 0.57066600 0.12784700 0.81580100 1.0
O O48 1 0.08850200 0.59529600 0.84623100 1.0
O O49 1 0.12784700 0.81580100 0.57066600 1.0
O O50 1 0.84623100 0.08850200 0.59529600 1.0
O O51 1 0.33882500 0.89112100 0.09472200 1.0
O O52 1 0.80092500 0.36859500 0.13827200 1.0
O O53 1 0.09472200 0.33882500 0.89112100 1.0
O O54 1 0.10600600 0.08723500 0.36567800 1.0
O O55 1 0.84773300 0.59640200 0.86441000 1.0
O O56 1 0.59640200 0.86441000 0.84773300 1.0
O O57 1 0.36859500 0.13827200 0.80092500 1.0
O O58 1 0.89281400 0.33615000 0.91278000 1.0
O O59 1 0.33615000 0.91278000 0.89281400 1.0
O O60 1 0.86441000 0.84773300 0.59640200 1.0
O O61 1 0.89112100 0.09472200 0.33882500 1.0
O O62 1 0.13827200 0.80092500 0.36859500 1.0
O O63 1 0.91278000 0.89281400 0.33615000 1.0
O O64 1 0.53976100 0.53976100 0.53976100 1.0
O O65 1 0.32505000 0.47138400 0.62517000 1.0
O O66 1 0.62517000 0.32505000 0.47138400 1.0
O O67 1 0.47138400 0.62517000 0.32505000 1.0
O O68 1 0.16325600 0.47966100 0.55862200 1.0
O O69 1 0.55862200 0.16325600 0.47966100 1.0
O O70 1 0.47966100 0.55862200 0.16325600 1.0
O O71 1 0.34623100 0.09529600 0.58850200 1.0
O O72 1 0.07066600 0.31580100 0.62784700 1.0
O O73 1 0.60600600 0.86567800 0.58723500 1.0
O O74 1 0.86567800 0.58723500 0.60600600 1.0
O O75 1 0.09529600 0.58850200 0.34623100 1.0
O O76 1 0.62784700 0.07066600 0.31580100 1.0
O O77 1 0.58850200 0.34623100 0.09529600 1.0
O O78 1 0.31580100 0.62784700 0.07066600 1.0
O O79 1 0.39112100 0.83882500 0.59472200 1.0
O O80 1 0.86859500 0.30092500 0.63827200 1.0
O O81 1 0.83882500 0.59472200 0.39112100 1.0
O O82 1 0.58723500 0.60600600 0.86567800 1.0
O O83 1 0.09640200 0.34773300 0.36441000 1.0
O O84 1 0.36441000 0.09640200 0.34773300 1.0
O O85 1 0.63827200 0.86859500 0.30092500 1.0
O O86 1 0.83615000 0.39281400 0.41278000 1.0
O O87 1 0.41278000 0.83615000 0.39281400 1.0
O O88 1 0.34773300 0.36441000 0.09640200 1.0
O O89 1 0.59472200 0.39112100 0.83882500 1.0
O O90 1 0.30092500 0.63827200 0.86859500 1.0
O O91 1 0.39281400 0.41278000 0.83615000 1.0