KNa2Li3Zr2(Si2O5)6
高熵材料 HEAMP-ID: mp-851120 · 空间群: P6/mcc (#192)
基础信息
化学式
KNa2Li3Zr2(Si2O5)6
MP-ID
mp-851120
元素数
6
位点数
100
密度
2.8049
g/cm³
体积
1,308.76
ų
晶胞参数 a
10.3742
Å
晶胞参数 b
10.3742
Å
晶胞参数 c
14.0417
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6/mcc
点群
6/mmm
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
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 |
|---|---|---|---|
| 9.84 | 8.9843 | 8.5 | (1,0,-1,0) |
| 12.61 | 7.0209 | 22.4 | (0,0,0,2) |
| 16.02 | 5.5321 | 11.4 | (1,0,-1,2) |
| 17.09 | 5.1871 | 2.6 | (2,-1,-1,0) |
| 19.76 | 4.4922 | 68.0 | (2,0,-2,0) |
| 21.30 | 4.1720 | 74.3 | (2,-1,-1,2) |
| 23.51 | 3.7839 | 2.1 | (2,0,-2,2) |
| 25.37 | 3.5104 | 6.5 | (0,0,0,4) |
| 27.01 | 3.3006 | 59.1 | (3,-1,-2,1) |
| 27.27 | 3.2697 | 23.4 | (1,0,-1,4) |
| 29.21 | 3.0570 | 5.4 | (3,-1,-2,2) |
| 29.83 | 2.9948 | 12.8 | (3,0,-3,0) |
| 29.83 | 2.9948 | 6.4 | (3,-3,0,0) |
| 30.75 | 2.9072 | 100.0 | (2,-1,-1,4) |
| 32.37 | 2.7660 | 5.5 | (2,0,-2,4) |
| 32.50 | 2.7546 | 8.3 | (3,0,-3,2) |
| 32.58 | 2.7486 | 9.1 | (3,-1,-2,3) |
| 34.58 | 2.5936 | 24.9 | (4,-2,-2,0) |
| 36.63 | 2.4535 | 4.0 | (4,-1,-3,1) |
| 36.83 | 2.4407 | 1.9 | (3,-1,-2,4) |
| 36.95 | 2.4329 | 3.8 | (4,-2,-2,2) |
| 39.56 | 2.2783 | 15.8 | (3,0,-3,4) |
| 40.15 | 2.2461 | 1.6 | (4,0,-4,0) |
| 41.04 | 2.1995 | 4.0 | (4,-1,-3,3) |
能量属性
形成能/原子
-3.09891
eV/atom
能量/原子
-7.90250
eV/atom
凸包距离
0.0584
eV/atom
未修正能量
-9.9426
eV/atom
体积/原子
13.09
ų
c/a 比
1.3535
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
4.0006
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.003060
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 · 0.600
元素家族
Metalloid-Nonmetal
溶质分数
0.400
间隙分数
0.240
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.1536
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.5907
J/mol·K
Ω 参数
1.0932
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
46.989%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9646
越小混合越稳定
VEC
3.640
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-5.015
kJ/mol 且负值为放热混合
熵归一化
0.6438
固溶体倾向
0
相趋势
IM
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-851120
参考引用
The crystal structure and related material properties of KNa2Li3Zr2(Si2O5)6 were obtained from the Materials Project database (MP-ID: mp-851120, 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_KNa2Li3Zr2(Si2O5)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37418863
_cell_length_b 10.37418863
_cell_length_c 14.04170597
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999660
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa2Li3Zr2(Si2O5)6
_chemical_formula_sum 'K2 Na4 Li6 Zr4 Si24 O60'
_cell_volume 1308.75634964
_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
K K0 1 -0.00000000 0.00000000 0.25000000 1.0
K K1 1 -0.00000000 0.00000000 0.75000000 1.0
Na Na2 1 0.33333300 0.66666700 -0.00000000 1.0
Na Na3 1 0.33333300 0.66666700 0.50000000 1.0
Na Na4 1 0.66666700 0.33333300 -0.00000000 1.0
Na Na5 1 0.66666700 0.33333300 0.50000000 1.0
Li Li6 1 -0.00000000 0.50000000 0.25000000 1.0
Li Li7 1 -0.00000000 0.50000000 0.75000000 1.0
Li Li8 1 0.50000000 0.50000000 0.25000000 1.0
Li Li9 1 0.50000000 0.50000000 0.75000000 1.0
Li Li10 1 0.50000000 0.00000000 0.25000000 1.0
Li Li11 1 0.50000000 0.00000000 0.75000000 1.0
Zr Zr12 1 0.33333300 0.66666700 0.25000000 1.0
Zr Zr13 1 0.33333300 0.66666700 0.75000000 1.0
Zr Zr14 1 0.66666700 0.33333300 0.25000000 1.0
Zr Zr15 1 0.66666700 0.33333300 0.75000000 1.0
Si Si16 1 0.10696483 0.76117465 0.38871334 1.0
Si Si17 1 0.10696483 0.76117465 0.61128666 1.0
Si Si18 1 0.23882535 0.89303517 0.11128666 1.0
Si Si19 1 0.23882535 0.89303517 0.88871334 1.0
Si Si20 1 0.10696483 0.34579018 0.11128666 1.0
Si Si21 1 0.10696483 0.34579018 0.88871334 1.0
Si Si22 1 0.23882535 0.34579018 0.38871334 1.0
Si Si23 1 0.23882535 0.34579018 0.61128666 1.0
Si Si24 1 0.65420982 0.89303517 0.38871334 1.0
Si Si25 1 0.65420982 0.89303517 0.61128666 1.0
Si Si26 1 0.34579018 0.23882535 0.11128666 1.0
Si Si27 1 0.34579018 0.23882535 0.88871334 1.0
Si Si28 1 0.65420982 0.76117465 0.11128666 1.0
Si Si29 1 0.65420982 0.76117465 0.88871334 1.0
Si Si30 1 0.34579018 0.10696483 0.61128666 1.0
Si Si31 1 0.34579018 0.10696483 0.38871334 1.0
Si Si32 1 0.76117465 0.65420982 0.38871334 1.0
Si Si33 1 0.76117465 0.65420982 0.61128666 1.0
Si Si34 1 0.89303517 0.65420982 0.88871334 1.0
Si Si35 1 0.89303517 0.65420982 0.11128666 1.0
Si Si36 1 0.76117465 0.10696483 0.11128666 1.0
Si Si37 1 0.76117465 0.10696483 0.88871334 1.0
Si Si38 1 0.89303517 0.23882535 0.38871334 1.0
Si Si39 1 0.89303517 0.23882535 0.61128666 1.0
O O40 1 0.06104165 0.78951158 0.13017887 1.0
O O41 1 0.06104165 0.78951158 0.86982113 1.0
O O42 1 0.21048842 0.93895835 0.36982113 1.0
O O43 1 0.21048842 0.93895835 0.63017887 1.0
O O44 1 0.12939698 0.72917657 0.50000000 1.0
O O45 1 0.27082343 0.87060302 -0.00000000 1.0
O O46 1 0.14742853 0.66126133 0.32404524 1.0
O O47 1 0.14742853 0.66126133 0.67595476 1.0
O O48 1 0.14742853 0.48616720 0.17595476 1.0
O O49 1 0.14742853 0.48616720 0.82404524 1.0
O O50 1 0.06104165 0.27153007 0.36982113 1.0
O O51 1 0.06104165 0.27153007 0.63017887 1.0
O O52 1 0.33873867 0.85257147 0.17595476 1.0
O O53 1 0.33873867 0.85257147 0.82404524 1.0
O O54 1 0.12939698 0.40022041 -0.00000000 1.0
O O55 1 0.27082343 0.40022041 0.50000000 1.0
O O56 1 0.51383280 0.85257147 0.32404524 1.0
O O57 1 0.51383280 0.85257147 0.67595476 1.0
O O58 1 0.21048842 0.27153007 0.13017887 1.0
O O59 1 0.21048842 0.27153007 0.86982113 1.0
O O60 1 0.33873867 0.48616720 0.67595476 1.0
O O61 1 0.33873867 0.48616720 0.32404524 1.0
O O62 1 0.51383280 0.66126133 0.17595476 1.0
O O63 1 0.51383280 0.66126133 0.82404524 1.0
O O64 1 0.59977959 0.87060302 0.50000000 1.0
O O65 1 0.27153007 0.21048842 0.36982113 1.0
O O66 1 0.27153007 0.21048842 0.63017887 1.0
O O67 1 0.59977959 0.72917657 -0.00000000 1.0
O O68 1 0.72846993 0.93895835 0.13017887 1.0
O O69 1 0.72846993 0.93895835 0.86982113 1.0
O O70 1 0.27153007 0.06104165 0.13017887 1.0
O O71 1 0.27153007 0.06104165 0.86982113 1.0
O O72 1 0.40022041 0.27082343 -0.00000000 1.0
O O73 1 0.72846993 0.78951158 0.36982113 1.0
O O74 1 0.72846993 0.78951158 0.63017887 1.0
O O75 1 0.40022041 0.12939698 0.50000000 1.0
O O76 1 0.48616720 0.33873867 0.17595476 1.0
O O77 1 0.48616720 0.33873867 0.82404524 1.0
O O78 1 0.66126133 0.51383280 0.32404524 1.0
O O79 1 0.66126133 0.51383280 0.67595476 1.0
O O80 1 0.78951158 0.72846993 0.13017887 1.0
O O81 1 0.78951158 0.72846993 0.86982113 1.0
O O82 1 0.48616720 0.14742853 0.32404524 1.0
O O83 1 0.48616720 0.14742853 0.67595476 1.0
O O84 1 0.72917657 0.59977959 0.50000000 1.0
O O85 1 0.87060302 0.59977959 -0.00000000 1.0
O O86 1 0.66126133 0.14742853 0.17595476 1.0
O O87 1 0.66126133 0.14742853 0.82404524 1.0
O O88 1 0.93895835 0.72846993 0.36982113 1.0
O O89 1 0.93895835 0.72846993 0.63017887 1.0
O O90 1 0.85257147 0.51383280 0.17595476 1.0
O O91 1 0.85257147 0.51383280 0.82404524 1.0
O O92 1 0.85257147 0.33873867 0.32404524 1.0
O O93 1 0.85257147 0.33873867 0.67595476 1.0
O O94 1 0.72917657 0.12939698 -0.00000000 1.0
O O95 1 0.87060302 0.27082343 0.50000000 1.0
O O96 1 0.78951158 0.06104165 0.36982113 1.0
O O97 1 0.78951158 0.06104165 0.63017887 1.0
O O98 1 0.93895835 0.21048842 0.13017887 1.0
O O99 1 0.93895835 0.21048842 0.86982113 1.0
