基础信息
化学式
Sr3Mn2O12
MP-ID
mp-1208580
元素数
3
位点数
68
密度
3.5506
g/cm³
体积
1,056.44
ų
晶胞参数 a
11.1128
Å
晶胞参数 b
11.1128
Å
晶胞参数 c
11.1128
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
Ia-3d
点群
m-3m
晶体系统
Cubic
Bravais 格子
cI
稳定性
No
堆积分数
0.6802
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 |
|---|---|---|---|
| 16.92 | 5.2386 | 100.0 | (1,1,0) |
| 19.57 | 4.5368 | 27.0 | (2,0,0) |
| 25.98 | 3.4295 | 62.3 | (2,1,0) |
| 27.81 | 3.2080 | 41.6 | (2,2,-2) |
| 31.17 | 2.8693 | 82.8 | (3,1,-1) |
| 32.73 | 2.7358 | 3.0 | (2,1,1) |
| 34.23 | 2.6193 | 48.9 | (2,2,0) |
| 35.68 | 2.5166 | 4.4 | (3,1,0) |
| 38.42 | 2.3428 | 52.8 | (3,2,-1) |
| 43.47 | 2.0816 | 53.6 | (3,2,0) |
| 44.66 | 2.0289 | 1.1 | (4,2,-2) |
| 48.09 | 1.8920 | 4.9 | (4,2,-1) |
| 49.19 | 1.8521 | 10.2 | (2,2,2) |
| 50.28 | 1.8147 | 1.3 | (3,2,1) |
| 51.35 | 1.7795 | 31.7 | (5,1,-1) |
| 52.40 | 1.7462 | 22.2 | (4,1,1) |
| 53.43 | 1.7147 | 48.4 | (4,2,0) |
| 56.47 | 1.6297 | 16.1 | (5,1,0) |
| 57.45 | 1.6040 | 18.8 | (4,4,-4) |
| 60.35 | 1.5337 | 5.5 | (4,2,1) |
| 61.30 | 1.5123 | 1.4 | (6,0,0) |
| 62.24 | 1.4917 | 1.0 | (4,3,0) |
| 64.09 | 1.4529 | 2.7 | (5,2,0) |
| 65.01 | 1.4347 | 16.9 | (6,2,-2) |
能量属性
形成能/原子
-1.40162
eV/atom
能量/原子
-6.27085
eV/atom
凸包距离
0.4576
eV/atom
未修正能量
-5.5897
eV/atom
体积/原子
15.54
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
16.0397
μB
磁有序
FiM
磁性位点数
56
磁化强度/体积
0.015180
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 · 0.706
元素家族
N/A
溶质分数
0.294
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.409
家族
O-rich Multi-Component
基质元素
O · 0.706
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-1208580
参考引用
The crystal structure and related material properties of Sr3Mn2O12 were obtained from the Materials Project database (MP-ID: mp-1208580, 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_Sr3Mn2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.11277736
_cell_length_b 11.11277736
_cell_length_c 11.11277736
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Mn2O12
_chemical_formula_sum 'Sr12 Mn8 O48'
_cell_volume 1056.44270795
_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
Sr Sr0 1 0.25000000 0.37500000 0.12500000 1.0
Sr Sr1 1 0.75000000 0.62500000 0.87500000 1.0
Sr Sr2 1 0.75000000 0.12500000 0.37500000 1.0
Sr Sr3 1 0.12500000 0.25000000 0.37500000 1.0
Sr Sr4 1 0.37500000 0.75000000 0.12500000 1.0
Sr Sr5 1 0.25000000 0.87500000 0.62500000 1.0
Sr Sr6 1 0.87500000 0.75000000 0.62500000 1.0
Sr Sr7 1 0.62500000 0.25000000 0.87500000 1.0
Sr Sr8 1 0.37500000 0.12500000 0.25000000 1.0
Sr Sr9 1 0.62500000 0.87500000 0.75000000 1.0
Sr Sr10 1 0.12500000 0.37500000 0.75000000 1.0
Sr Sr11 1 0.87500000 0.62500000 0.25000000 1.0
Mn Mn12 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn13 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn14 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn15 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn16 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn17 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn18 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn19 1 0.00000000 0.50000000 0.00000000 1.0
O O20 1 0.47783900 0.39922100 0.32065100 1.0
O O21 1 0.52216100 0.60077900 0.67934900 1.0
O O22 1 0.57857000 0.15718800 0.17934900 1.0
O O23 1 0.92143000 0.10077900 0.57861800 1.0
O O24 1 0.32065100 0.47783900 0.39922100 1.0
O O25 1 0.34281200 0.92143000 0.32065100 1.0
O O26 1 0.42143000 0.84281200 0.82065100 1.0
O O27 1 0.07857000 0.89922100 0.42138200 1.0
O O28 1 0.67934900 0.52216100 0.60077900 1.0
O O29 1 0.65718800 0.07857000 0.67934900 1.0
O O30 1 0.02216100 0.34281200 0.92138200 1.0
O O31 1 0.17934900 0.57857000 0.15718800 1.0
O O32 1 0.10077900 0.02216100 0.17934900 1.0
O O33 1 0.97783900 0.65718800 0.07861800 1.0
O O34 1 0.82065100 0.42143000 0.84281200 1.0
O O35 1 0.89922100 0.97783900 0.82065100 1.0
O O36 1 0.57861800 0.92143000 0.10077900 1.0
O O37 1 0.15718800 0.47783900 0.57861800 1.0
O O38 1 0.42138200 0.07857000 0.89922100 1.0
O O39 1 0.84281200 0.52216100 0.42138200 1.0
O O40 1 0.92138200 0.02216100 0.34281200 1.0
O O41 1 0.39922100 0.57857000 0.92138200 1.0
O O42 1 0.07861800 0.97783900 0.65718800 1.0
O O43 1 0.60077900 0.42143000 0.07861800 1.0
O O44 1 0.39922100 0.32065100 0.47783900 1.0
O O45 1 0.57857000 0.92138200 0.39922100 1.0
O O46 1 0.60077900 0.67934900 0.52216100 1.0
O O47 1 0.42143000 0.07861800 0.60077900 1.0
O O48 1 0.10077900 0.57861800 0.92143000 1.0
O O49 1 0.02216100 0.17934900 0.10077900 1.0
O O50 1 0.89922100 0.42138200 0.07857000 1.0
O O51 1 0.97783900 0.82065100 0.89922100 1.0
O O52 1 0.34281200 0.92138200 0.02216100 1.0
O O53 1 0.92143000 0.32065100 0.34281200 1.0
O O54 1 0.65718800 0.07861800 0.97783900 1.0
O O55 1 0.07857000 0.67934900 0.65718800 1.0
O O56 1 0.15718800 0.17934900 0.57857000 1.0
O O57 1 0.47783900 0.57861800 0.15718800 1.0
O O58 1 0.84281200 0.82065100 0.42143000 1.0
O O59 1 0.52216100 0.42138200 0.84281200 1.0
O O60 1 0.32065100 0.34281200 0.92143000 1.0
O O61 1 0.67934900 0.65718800 0.07857000 1.0
O O62 1 0.17934900 0.10077900 0.02216100 1.0
O O63 1 0.82065100 0.89922100 0.97783900 1.0
O O64 1 0.92138200 0.39922100 0.57857000 1.0
O O65 1 0.07861800 0.60077900 0.42143000 1.0
O O66 1 0.57861800 0.15718800 0.47783900 1.0
O O67 1 0.42138200 0.84281200 0.52216100 1.0
