基础信息
化学式
NaSi4O13
MP-ID
mp-1202598
元素数
3
位点数
72
密度
2.1038
g/cm³
体积
1,083.93
ų
晶胞参数 a
7.5995
Å
晶胞参数 b
7.5995
Å
晶胞参数 c
19.5229
Å
α 角
101.22
°
β 角
101.22
°
γ 角
90.00
°
空间群
I4_1/amd
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tI
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 |
|---|---|---|---|
| 9.42 | 9.3844 | 100.0 | (0,0,2) |
| 11.88 | 7.4484 | 35.6 | (1,0,-1) |
| 13.63 | 6.4953 | 19.9 | (1,0,-2) |
| 16.60 | 5.3408 | 5.7 | (1,0,-3) |
| 17.16 | 5.1661 | 18.4 | (1,1,-2) |
| 18.91 | 4.6922 | 4.9 | (0,0,4) |
| 20.27 | 4.3815 | 50.7 | (1,0,-4) |
| 23.41 | 3.7997 | 16.2 | (2,0,-1) |
| 23.89 | 3.7242 | 65.2 | (2,0,-2) |
| 24.34 | 3.6564 | 53.2 | (1,0,-5) |
| 25.29 | 3.5220 | 84.6 | (2,0,-3) |
| 26.33 | 3.3847 | 34.0 | (2,1,-2) |
| 27.19 | 3.2798 | 63.5 | (2,1,-3) |
| 27.46 | 3.2477 | 28.7 | (2,0,-4) |
| 28.68 | 3.1131 | 7.1 | (1,0,-6) |
| 29.02 | 3.0773 | 6.8 | (1,1,-6) |
| 30.27 | 2.9529 | 73.6 | (2,0,-5) |
| 31.16 | 2.8706 | 20.8 | (2,1,-5) |
| 33.35 | 2.6868 | 21.3 | (2,2,-2) |
| 34.03 | 2.6347 | 4.2 | (2,1,-6) |
| 34.73 | 2.5830 | 1.6 | (2,2,-4) |
| 37.23 | 2.4150 | 1.7 | (2,0,-7) |
| 37.34 | 2.4081 | 1.6 | (2,1,-7) |
| 37.49 | 2.3992 | 4.2 | (1,1,-8) |
能量属性
形成能/原子
-1.79711
eV/atom
能量/原子
-6.65080
eV/atom
凸包距离
0.5650
eV/atom
未修正能量
-6.1546
eV/atom
体积/原子
15.05
ų
c/a 比
2.5690
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
35.9982
μB
磁有序
FM
磁性位点数
24
磁化强度/体积
0.033210
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 · 0.722
元素家族
Metalloid-Nonmetal
溶质分数
0.278
间隙分数
0.222
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.7298
高熵判据（>1.0 视为高熵）
混合熵 ΔS
6.0679
J/mol·K
Ω 参数
1.4998
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
43.793%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8031
越小混合越稳定
VEC
3.833
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-1.760
kJ/mol 且负值为放热混合
熵归一化
0.6643
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-1202598
参考引用
The crystal structure and related material properties of NaSi4O13 were obtained from the Materials Project database (MP-ID: mp-1202598, 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_NaSi4O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59945999
_cell_length_b 7.59945999
_cell_length_c 19.52291883
_cell_angle_alpha 101.22306309
_cell_angle_beta 101.22306309
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSi4O13
_chemical_formula_sum 'Na4 Si16 O52'
_cell_volume 1083.93277478
_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 0.75033910 0.50033910 0.50067820 1.0
Na Na1 1 0.50033910 0.75033910 0.00067820 1.0
Na Na2 1 0.24966090 0.49966090 0.49932180 1.0
Na Na3 1 0.49966090 0.24966090 0.99932180 1.0
Si Si4 1 0.41908415 0.16908415 0.25000000 1.0
Si Si5 1 0.41908415 0.58091585 0.25000000 1.0
Si Si6 1 0.16908415 0.41908415 0.75000000 1.0
Si Si7 1 0.16908415 0.83091585 0.75000000 1.0
Si Si8 1 0.83091585 0.16908415 0.25000000 1.0
Si Si9 1 0.83091585 0.58091585 0.25000000 1.0
Si Si10 1 0.58091585 0.41908415 0.75000000 1.0
Si Si11 1 0.58091585 0.83091585 0.75000000 1.0
Si Si12 1 0.98037798 0.93303948 0.36607897 1.0
Si Si13 1 0.93303948 0.98037798 0.86607897 1.0
Si Si14 1 0.93303948 0.38570098 0.86607897 1.0
Si Si15 1 0.38570098 0.93303948 0.36607897 1.0
Si Si16 1 0.01962202 0.06696052 0.63392103 1.0
Si Si17 1 0.06696052 0.01962202 0.13392103 1.0
Si Si18 1 0.06696052 0.61429902 0.13392103 1.0
Si Si19 1 0.61429902 0.06696052 0.63392103 1.0
O O20 1 0.39786682 0.08651705 0.31880206 1.0
O O21 1 0.39786682 0.73228501 0.31880206 1.0
O O22 1 0.08651705 0.39786682 0.81880206 1.0
O O23 1 0.08651705 0.92093524 0.81880206 1.0
O O24 1 0.92093524 0.08651705 0.31880206 1.0
O O25 1 0.92093524 0.73228501 0.31880206 1.0
O O26 1 0.73228501 0.39786682 0.81880206 1.0
O O27 1 0.73228501 0.92093524 0.81880206 1.0
O O28 1 0.60213318 0.91348295 0.68119794 1.0
O O29 1 0.60213318 0.26771499 0.68119794 1.0
O O30 1 0.91348295 0.60213318 0.18119794 1.0
O O31 1 0.91348295 0.07906476 0.18119794 1.0
O O32 1 0.07906476 0.91348295 0.68119794 1.0
O O33 1 0.07906476 0.26771499 0.68119794 1.0
O O34 1 0.26771499 0.60213318 0.18119794 1.0
O O35 1 0.26771499 0.07906476 0.18119794 1.0
O O36 1 0.61596215 0.12305046 0.23192430 1.0
O O37 1 0.61596215 0.60887384 0.23192430 1.0
O O38 1 0.12305046 0.61596215 0.73192430 1.0
O O39 1 0.60887384 0.61596215 0.73192430 1.0
O O40 1 0.38403785 0.87694954 0.76807570 1.0
O O41 1 0.38403785 0.39112616 0.76807570 1.0
O O42 1 0.87694954 0.38403785 0.26807570 1.0
O O43 1 0.39112616 0.38403785 0.26807570 1.0
O O44 1 0.19617555 0.94617555 0.39235109 1.0
O O45 1 0.94617555 0.19617555 0.89235109 1.0
O O46 1 0.80382445 0.05382445 0.60764891 1.0
O O47 1 0.05382445 0.80382445 0.10764891 1.0
O O48 1 0.55177479 0.96813970 0.43627940 1.0
O O49 1 0.96813970 0.55177479 0.93627940 1.0
O O50 1 0.96813970 0.88450461 0.93627940 1.0
O O51 1 0.88450461 0.96813970 0.43627940 1.0
O O52 1 0.44822521 0.03186030 0.56372060 1.0
O O53 1 0.03186030 0.44822521 0.06372060 1.0
O O54 1 0.03186030 0.11549539 0.06372060 1.0
O O55 1 0.11549539 0.03186030 0.56372060 1.0
O O56 1 -0.00000000 0.21625184 0.50000000 1.0
O O57 1 -0.00000000 0.78374816 0.50000000 1.0
O O58 1 0.21625184 0.00000000 0.00000000 1.0
O O59 1 0.21625184 0.50000000 0.00000000 1.0
O O60 1 0.50000000 0.21625184 0.50000000 1.0
O O61 1 0.50000000 0.78374816 0.50000000 1.0
O O62 1 0.78374816 0.00000000 0.00000000 1.0
O O63 1 0.78374816 0.50000000 0.00000000 1.0
O O64 1 0.18801936 0.43801936 0.37603872 1.0
O O65 1 0.43801936 0.18801936 0.87603872 1.0
O O66 1 0.81198064 0.56198064 0.62396128 1.0
O O67 1 0.56198064 0.81198064 0.12396128 1.0
O O68 1 0.68947525 0.43947525 0.37895049 1.0
O O69 1 0.43947525 0.68947525 0.87895049 1.0
O O70 1 0.31052475 0.56052475 0.62104951 1.0
O O71 1 0.56052475 0.31052475 0.12104951 1.0
