Na9Fe10(SiO3)20
高熵材料 HEAMP-ID: mp-775293 · 空间群: P1 (#1)
基础信息
化学式
Na9Fe10(SiO3)20
MP-ID
mp-775293
元素数
4
位点数
99
密度
3.4061
g/cm³
体积
1,114.98
ų
晶胞参数 a
9.8090
Å
晶胞参数 b
10.3872
Å
晶胞参数 c
11.2694
Å
α 角
94.92
°
β 角
98.34
°
γ 角
99.05
°
空间群
P1
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 |
|---|---|---|---|
| 13.75 | 6.4419 | 40.7 | (1,1,0) |
| 13.75 | 6.4417 | 40.7 | (1,-1,-1) |
| 19.00 | 4.6714 | 4.8 | (2,0,-1) |
| 19.77 | 4.4901 | 24.3 | (1,0,2) |
| 19.78 | 4.4896 | 24.3 | (1,-2,1) |
| 19.97 | 4.4469 | 36.8 | (0,2,1) |
| 24.39 | 3.6488 | 10.4 | (1,0,-3) |
| 24.40 | 3.6486 | 10.4 | (1,2,-2) |
| 27.70 | 3.2209 | 4.4 | (2,2,0) |
| 27.70 | 3.2209 | 4.4 | (2,-2,-2) |
| 29.51 | 3.0271 | 100.0 | (2,1,2) |
| 29.51 | 3.0267 | 100.0 | (2,-3,0) |
| 30.41 | 2.9394 | 4.4 | (3,0,1) |
| 30.41 | 2.9393 | 48.1 | (3,1,-1) |
| 30.41 | 2.9393 | 48.1 | (3,-1,-2) |
| 30.41 | 2.9392 | 4.4 | (3,-2,0) |
| 31.66 | 2.8258 | 2.2 | (1,3,1) |
| 31.66 | 2.8257 | 2.2 | (1,-3,-2) |
| 34.83 | 2.5758 | 22.7 | (1,2,3) |
| 34.84 | 2.5755 | 22.7 | (1,-4,0) |
| 34.94 | 2.5681 | 1.5 | (1,-1,4) |
| 34.94 | 2.5679 | 1.5 | (1,-3,3) |
| 35.11 | 2.5561 | 75.8 | (0,2,-4) |
| 35.94 | 2.4988 | 35.7 | (2,-1,-4) |
能量属性
形成能/原子
-2.70915
eV/atom
能量/原子
-7.78147
eV/atom
凸包距离
0.0136
eV/atom
未修正能量
-7.1372
eV/atom
体积/原子
11.26
ų
c/a 比
1.1489
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
48.9983
μB
磁有序
FM
磁性位点数
10
磁化强度/体积
0.043950
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 · 0.606
元素家族
Metalloid-Nonmetal
溶质分数
0.394
间隙分数
0.202
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0762
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.9473
J/mol·K
Ω 参数
0.9837
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
45.472%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9061
越小混合越稳定
VEC
4.131
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-5.373
kJ/mol 且负值为放热混合
熵归一化
0.7763
固溶体倾向
0
相趋势
IM
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-775293
参考引用
The crystal structure and related material properties of Na9Fe10(SiO3)20 were obtained from the Materials Project database (MP-ID: mp-775293, 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_Na9Fe10(SiO3)20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.80899200
_cell_length_b 10.38722803
_cell_length_c 11.26935624
_cell_angle_alpha 94.92037743
_cell_angle_beta 98.33949567
_cell_angle_gamma 99.05196718
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na9Fe10(SiO3)20
_chemical_formula_sum 'Na9 Fe10 Si20 O60'
_cell_volume 1114.97512239
_cell_formula_units_Z 1
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 0.99049100 0.71304200 0.98143400 1.0
Na Na1 1 0.80898400 0.48761400 0.61847400 1.0
Na Na2 1 0.78979300 0.91282100 0.58058500 1.0
Na Na3 1 0.60879300 0.68829800 0.21889700 1.0
Na Na4 1 0.39169500 0.31185200 0.78198200 1.0
Na Na5 1 0.41154400 0.88848100 0.82002300 1.0
Na Na6 1 0.21031600 0.08827900 0.41876300 1.0
Na Na7 1 0.19013800 0.51099400 0.38043800 1.0
Na Na8 1 0.00801600 0.28775200 0.01891000 1.0
Fe Fe9 1 0.86891000 0.23009000 0.73923300 1.0
Fe Fe10 1 0.72651800 0.16856700 0.45420600 1.0
Fe Fe11 1 0.92897200 0.96992700 0.86024000 1.0
Fe Fe12 1 0.66968500 0.42859600 0.33902400 1.0
Fe Fe13 1 0.53197300 0.36430600 0.06228500 1.0
Fe Fe14 1 0.47077500 0.62981200 0.94130300 1.0
Fe Fe15 1 0.32939200 0.56925100 0.65971300 1.0
Fe Fe16 1 0.27061600 0.83082700 0.54004000 1.0
Fe Fe17 1 0.07018200 0.03067000 0.14040100 1.0
Fe Fe18 1 0.13116500 0.76980500 0.25959800 1.0
Si Si19 1 0.92433800 0.27536200 0.26988300 1.0
Si Si20 1 0.86183900 0.51858500 0.14140500 1.0
Si Si21 1 0.93928800 0.68186200 0.45882000 1.0
Si Si22 1 0.87454100 0.92404900 0.32934600 1.0
Si Si23 1 0.73687700 0.88372000 0.05948500 1.0
Si Si24 1 0.72525700 0.47525900 0.87075500 1.0
Si Si25 1 0.67410700 0.12362000 0.93070500 1.0
Si Si26 1 0.66104100 0.71805200 0.74175700 1.0
Si Si27 1 0.53905700 0.08202200 0.65831500 1.0
Si Si28 1 0.52582300 0.67637900 0.47032700 1.0
Si Si29 1 0.47382800 0.32396100 0.52972700 1.0
Si Si30 1 0.46162800 0.91893000 0.34014400 1.0
Si Si31 1 0.33985400 0.28095600 0.25826700 1.0
Si Si32 1 0.32849800 0.87758100 0.07114100 1.0
Si Si33 1 0.27445500 0.52313100 0.12991300 1.0
Si Si34 1 0.26092500 0.11774200 0.94131600 1.0
Si Si35 1 0.12517700 0.07612900 0.66991300 1.0
Si Si36 1 0.06031100 0.31816100 0.54070700 1.0
Si Si37 1 0.13859100 0.48131800 0.85857000 1.0
Si Si38 1 0.07464900 0.72448000 0.73019200 1.0
O O39 1 0.94940800 0.15596800 0.17848600 1.0
O O40 1 0.94935300 0.40689800 0.19545000 1.0
O O41 1 0.97066000 0.06435300 0.71281400 1.0
O O42 1 0.95198200 0.66373600 0.18235600 1.0
O O43 1 0.85071700 0.04417100 0.42087500 1.0
O O44 1 0.90210500 0.29060700 0.57595600 1.0
O O45 1 0.89630100 0.91027000 0.02425600 1.0
O O46 1 0.95308300 0.70091500 0.60855700 1.0
O O47 1 0.84895600 0.53697100 0.41779100 1.0
O O48 1 0.77284300 0.26862200 0.31621900 1.0
O O49 1 0.82855400 0.13423300 0.88578900 1.0
O O50 1 0.85193800 0.79385200 0.40552900 1.0
O O51 1 0.65730000 0.25008400 0.01709900 1.0
O O52 1 0.84801700 0.50005400 0.99166800 1.0
O O53 1 0.70334200 0.49163100 0.17629400 1.0
O O54 1 0.69747400 0.10986100 0.62303200 1.0
O O55 1 0.75354200 0.89697600 0.20857200 1.0
O O56 1 0.74889400 0.35655000 0.77781900 1.0
O O57 1 0.64885300 0.73688700 0.01761000 1.0
O O58 1 0.74889700 0.60701100 0.79646700 1.0
O O59 1 0.62835200 0.33611100 0.48699400 1.0
O O60 1 0.64834400 0.99083200 0.00044300 1.0
O O61 1 0.75082300 0.86341300 0.78130800 1.0
O O62 1 0.54629200 0.06376300 0.38949300 1.0
O O63 1 0.64715400 0.69839900 0.59206200 1.0
O O64 1 0.49794100 0.31420800 0.22518400 1.0
O O65 1 0.55282000 0.10211500 0.80802000 1.0
O O66 1 0.54956300 0.55691800 0.37835900 1.0
O O67 1 0.55007300 0.80810600 0.39673400 1.0
O O68 1 0.57085300 0.46459800 0.91421400 1.0
O O69 1 0.42887200 0.53495200 0.08678600 1.0
O O70 1 0.45015000 0.19309800 0.60462500 1.0
O O71 1 0.45046300 0.44381600 0.62165600 1.0
O O72 1 0.44818600 0.89461400 0.19220400 1.0
O O73 1 0.50231600 0.69022800 0.77650400 1.0
O O74 1 0.35230000 0.30077500 0.40813100 1.0
O O75 1 0.44914600 0.93626900 0.61897800 1.0
O O76 1 0.24904000 0.13605200 0.21772100 1.0
O O77 1 0.34685800 0.00462600 0.99216300 1.0
O O78 1 0.37119700 0.66480900 0.51340400 1.0
O O79 1 0.24984300 0.39137000 0.20344000 1.0
O O80 1 0.35136200 0.26289000 0.98272200 1.0
O O81 1 0.25043700 0.64240500 0.22210500 1.0
O O82 1 0.24664200 0.10021500 0.79147500 1.0
O O83 1 0.30256400 0.88948100 0.37577100 1.0
O O84 1 0.29725300 0.50900500 0.82368000 1.0
O O85 1 0.15280300 0.50094700 0.00819800 1.0
O O86 1 0.34974700 0.75590900 0.97882800 1.0
O O87 1 0.14888600 0.20734700 0.59547700 1.0
O O88 1 0.17276000 0.86529600 0.11359400 1.0
O O89 1 0.22914700 0.73560100 0.68703600 1.0
O O90 1 0.15043400 0.46361400 0.58159900 1.0
O O91 1 0.04751700 0.29829400 0.39118300 1.0
O O92 1 0.10213900 0.09109000 0.97616400 1.0
O O93 1 0.09799000 0.70937300 0.42407800 1.0
O O94 1 0.14910500 0.95621700 0.57834900 1.0
O O95 1 0.04862900 0.33609700 0.81784300 1.0
O O96 1 0.02968000 0.93561500 0.28717100 1.0
O O97 1 0.05087200 0.59281200 0.80420500 1.0
O O98 1 0.05050100 0.84400200 0.82182900 1.0
