基础信息
化学式
Na7(FeO4)2
MP-ID
mp-779838
元素数
3
位点数
68
密度
2.7349
g/cm³
体积
972.96
ų
晶胞参数 a
5.8840
Å
晶胞参数 b
9.1475
Å
晶胞参数 c
18.0797
Å
α 角
89.76
°
β 角
89.12
°
γ 角
89.46
°
空间群
P-1
点群
-1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
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 |
|---|---|---|---|
| 9.79 | 9.0387 | 6.1 | (0,0,2) |
| 15.06 | 5.8831 | 6.2 | (1,0,0) |
| 17.59 | 5.0414 | 14.3 | (0,1,3) |
| 17.66 | 5.0228 | 12.1 | (0,1,-3) |
| 17.85 | 4.9691 | 1.4 | (1,1,0) |
| 17.86 | 4.9657 | 75.8 | (1,0,2) |
| 18.00 | 4.9272 | 1.0 | (1,-1,0) |
| 18.12 | 4.8964 | 39.6 | (1,0,-2) |
| 18.45 | 4.8101 | 8.4 | (1,1,1) |
| 18.61 | 4.7667 | 7.8 | (1,-1,1) |
| 19.41 | 4.5735 | 62.3 | (0,2,0) |
| 19.64 | 4.5194 | 46.4 | (0,0,4) |
| 20.01 | 4.4381 | 27.7 | (0,2,1) |
| 20.05 | 4.4296 | 28.4 | (0,2,-1) |
| 20.26 | 4.3826 | 86.5 | (1,1,2) |
| 20.44 | 4.3457 | 86.4 | (1,-1,2) |
| 20.53 | 4.3269 | 89.6 | (1,1,-2) |
| 20.62 | 4.3068 | 90.6 | (1,-1,-2) |
| 21.74 | 4.0875 | 5.7 | (0,2,2) |
| 21.81 | 4.0743 | 5.7 | (0,2,-2) |
| 21.90 | 4.0583 | 40.1 | (0,1,4) |
| 21.97 | 4.0453 | 38.2 | (0,1,-4) |
| 23.03 | 3.8626 | 5.1 | (1,1,3) |
| 23.20 | 3.8345 | 5.1 | (1,-1,3) |
能量属性
形成能/原子
-1.54027
eV/atom
能量/原子
-5.41767
eV/atom
凸包距离
0.0560
eV/atom
未修正能量
-4.8290
eV/atom
体积/原子
14.31
ų
c/a 比
3.0727
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
28.0001
μB
磁有序
FM
磁性位点数
8
磁化强度/体积
0.028780
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 · 0.471
元素家族
N/A
溶质分数
0.529
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.403
家族
O-rich Multi-Component
基质元素
O · 0.471
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-779838
参考引用
The crystal structure and related material properties of Na7(FeO4)2 were obtained from the Materials Project database (MP-ID: mp-779838, 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_Na7(FeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88404100
_cell_length_b 9.14751564
_cell_length_c 18.07970992
_cell_angle_alpha 89.76104949
_cell_angle_beta 89.11774492
_cell_angle_gamma 89.46241800
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na7(FeO4)2
_chemical_formula_sum 'Na28 Fe8 O32'
_cell_volume 972.96268093
_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
Na Na0 1 0.90663100 0.83624100 0.88948200 1.0
Na Na1 1 0.87880800 0.00407400 0.72018800 1.0
Na Na2 1 0.90735300 0.66604700 0.38946400 1.0
Na Na3 1 0.77777600 0.19525000 0.86414700 1.0
Na Na4 1 0.87819700 0.49654200 0.21961300 1.0
Na Na5 1 0.83321500 0.89810800 0.54049000 1.0
Na Na6 1 0.77975200 0.30646100 0.36459400 1.0
Na Na7 1 0.83021000 0.60244600 0.04052600 1.0
Na Na8 1 0.73218100 0.55404800 0.54176400 1.0
Na Na9 1 0.56847600 0.53684800 0.86203600 1.0
Na Na10 1 0.61238300 0.33664300 0.68679200 1.0
Na Na11 1 0.73180600 0.94634700 0.04153000 1.0
Na Na12 1 0.56438700 0.96367900 0.36268700 1.0
Na Na13 1 0.60443700 0.15991100 0.18529500 1.0
Na Na14 1 0.39556300 0.84008900 0.81470500 1.0
Na Na15 1 0.43561300 0.03632100 0.63731300 1.0
Na Na16 1 0.26819400 0.05365300 0.95847000 1.0
Na Na17 1 0.38761700 0.66335700 0.31320800 1.0
Na Na18 1 0.43152400 0.46315200 0.13796400 1.0
Na Na19 1 0.26781900 0.44595200 0.45823600 1.0
Na Na20 1 0.16979000 0.39755400 0.95947400 1.0
Na Na21 1 0.22024800 0.69353900 0.63540600 1.0
Na Na22 1 0.16678500 0.10189200 0.45951000 1.0
Na Na23 1 0.12180300 0.50345800 0.78038700 1.0
Na Na24 1 0.22222400 0.80475000 0.13585300 1.0
Na Na25 1 0.09264700 0.33395300 0.61053600 1.0
Na Na26 1 0.12119200 0.99592600 0.27981200 1.0
Na Na27 1 0.09336900 0.16375900 0.11051800 1.0
Fe Fe28 1 0.71475000 0.66926100 0.70294000 1.0
Fe Fe29 1 0.70628100 0.21846100 0.52244200 1.0
Fe Fe30 1 0.71810200 0.82787100 0.20276800 1.0
Fe Fe31 1 0.70656200 0.28254500 0.02273600 1.0
Fe Fe32 1 0.29343800 0.71745500 0.97726400 1.0
Fe Fe33 1 0.28189800 0.17212900 0.79723200 1.0
Fe Fe34 1 0.29371900 0.78153900 0.47755800 1.0
Fe Fe35 1 0.28525000 0.33073900 0.29706000 1.0
O O36 1 0.90787100 0.14745000 0.98972100 1.0
O O37 1 0.88827000 0.52258300 0.66740100 1.0
O O38 1 0.87649700 0.75365300 0.77224500 1.0
O O39 1 0.90736000 0.35187700 0.48932500 1.0
O O40 1 0.79269100 0.13446800 0.60630100 1.0
O O41 1 0.89368900 0.97056000 0.16644600 1.0
O O42 1 0.89746000 0.75133000 0.26976400 1.0
O O43 1 0.76176200 0.41718200 0.95290700 1.0
O O44 1 0.78890300 0.36427000 0.10769700 1.0
O O45 1 0.75805300 0.08507200 0.45190600 1.0
O O46 1 0.63401600 0.81568000 0.64462000 1.0
O O47 1 0.62316900 0.68944500 0.14433200 1.0
O O48 1 0.54262800 0.81658900 0.94600300 1.0
O O49 1 0.54436500 0.09179900 0.76770200 1.0
O O50 1 0.45327700 0.58279600 0.72963000 1.0
O O51 1 0.45687900 0.31679700 0.55495500 1.0
O O52 1 0.54312100 0.68320300 0.44504500 1.0
O O53 1 0.54672300 0.41720400 0.27037000 1.0
O O54 1 0.45563500 0.90820100 0.23229800 1.0
O O55 1 0.45737200 0.18341100 0.05399700 1.0
O O56 1 0.37683100 0.31055500 0.85566800 1.0
O O57 1 0.36598400 0.18432000 0.35538000 1.0
O O58 1 0.24194700 0.91492800 0.54809400 1.0
O O59 1 0.21109700 0.63573000 0.89230300 1.0
O O60 1 0.23823800 0.58281800 0.04709300 1.0
O O61 1 0.10254000 0.24867000 0.73023600 1.0
O O62 1 0.10631100 0.02944000 0.83355400 1.0
O O63 1 0.20730900 0.86553200 0.39369900 1.0
O O64 1 0.09264000 0.64812300 0.51067500 1.0
O O65 1 0.12350300 0.24634700 0.22775500 1.0
O O66 1 0.11173000 0.47741700 0.33259900 1.0
O O67 1 0.09212900 0.85255000 0.01027900 1.0
