基础信息
化学式
KSn2F5
MP-ID
mp-686121
元素数
3
位点数
144
密度
4.0381
g/cm³
体积
2,749.87
ų
晶胞参数 a
7.4926
Å
晶胞参数 b
7.4926
Å
晶胞参数 c
56.5609
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P3
点群
3
晶体系统
Trigonal
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 |
|---|---|---|---|
| 1.56 | 56.5609 | 4.2 | (0,0,0,1) |
| 9.38 | 9.4268 | 17.2 | (0,0,0,6) |
| 16.59 | 5.3450 | 1.0 | (1,0,-1,6) |
| 18.83 | 4.7134 | 13.5 | (0,0,0,12) |
| 23.75 | 3.7463 | 11.2 | (2,-1,-1,0) |
| 25.59 | 3.4815 | 100.0 | (2,-1,-1,6) |
| 28.40 | 3.1423 | 29.8 | (0,0,0,18) |
| 30.48 | 2.9328 | 43.4 | (2,-1,-1,12) |
| 36.64 | 2.4525 | 1.3 | (3,-1,-2,0) |
| 37.35 | 2.4075 | 5.6 | (2,-1,-1,18) |
| 37.91 | 2.3735 | 1.4 | (3,-1,-2,6) |
| 38.19 | 2.3567 | 1.9 | (0,0,0,24) |
| 41.76 | 2.1629 | 38.7 | (3,0,-3,0) |
| 42.90 | 2.1082 | 1.8 | (3,0,-3,6) |
| 45.47 | 1.9948 | 21.9 | (2,-1,-1,24) |
| 46.18 | 1.9658 | 4.3 | (3,0,-3,12) |
| 48.27 | 1.8854 | 2.1 | (0,0,0,30) |
| 48.61 | 1.8732 | 1.9 | (4,-2,-2,0) |
| 49.62 | 1.8372 | 14.6 | (2,2,-4,6) |
| 49.62 | 1.8372 | 7.3 | (4,-2,-2,6) |
| 51.28 | 1.7817 | 28.4 | (3,0,-3,18) |
| 52.57 | 1.7407 | 12.3 | (4,-2,-2,12) |
| 54.49 | 1.6841 | 10.8 | (1,1,-2,30) |
| 54.49 | 1.6841 | 5.4 | (2,-1,-1,30) |
能量属性
形成能/原子
-2.65628
eV/atom
能量/原子
-4.99671
eV/atom
凸包距离
0.0546
eV/atom
未修正能量
-4.7080
eV/atom
体积/原子
19.10
ų
c/a 比
7.5489
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
No
总磁矩
0.0014
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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
F · 0.625
元素家族
Metalloid-Nonmetal
溶质分数
0.375
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9003
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.4847
J/mol·K
Ω 参数
0.0000
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
65.544%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.2076
越小混合越稳定
VEC
4.250
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.000
kJ/mol 且负值为放热混合
熵归一化
0.8194
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-686121
参考引用
The crystal structure and related material properties of KSn2F5 were obtained from the Materials Project database (MP-ID: mp-686121, 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_KSn2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49260482
_cell_length_b 7.49260521
_cell_length_c 56.56093601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999825
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSn2F5
_chemical_formula_sum 'K18 Sn36 F90'
_cell_volume 2749.87469401
_cell_formula_units_Z 18
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 0.16806138 1.0
K K1 1 0.00000000 0.00000000 0.33283022 1.0
K K2 1 0.00000000 0.00000000 0.50427122 1.0
K K3 1 0.00000000 0.00000000 0.66653083 1.0
K K4 1 0.00000000 0.00000000 0.99613840 1.0
K K5 1 0.33333300 0.66666700 0.16395167 1.0
K K6 1 0.33333300 0.66666700 0.32868518 1.0
K K7 1 0.33333300 0.66666700 0.50274303 1.0
K K8 1 0.33333300 0.66666700 0.66363531 1.0
K K9 1 0.33333300 0.66666700 0.83032982 1.0
K K10 1 0.33333300 0.66666700 0.99183547 1.0
K K11 1 0.66666700 0.33333300 0.99708870 1.0
K K12 1 0.66666700 0.33333300 0.17065530 1.0
K K13 1 0.66666700 0.33333300 0.50828868 1.0
K K14 1 0.66666700 0.33333300 0.33652880 1.0
K K15 1 0.66666700 0.33333300 0.66965120 1.0
K K16 1 0.66666700 0.33333300 0.83633470 1.0
K K17 1 0.00000000 0.00000000 0.83350640 1.0
Sn Sn18 1 0.34581603 0.99162589 0.05501469 1.0
Sn Sn19 1 0.34884622 -0.00300581 0.22308386 1.0
Sn Sn20 1 0.32705192 0.01165993 0.38927538 1.0
Sn Sn21 1 0.33097686 -0.00196775 0.55625499 1.0
Sn Sn22 1 0.32955408 0.99768037 0.72219446 1.0
Sn Sn23 1 0.33063266 0.99694656 0.88869371 1.0
Sn Sn24 1 0.00837411 0.35419013 0.05501469 1.0
Sn Sn25 1 0.00300581 0.35185203 0.22308386 1.0
Sn Sn26 1 0.98834007 0.31539199 0.38927538 1.0
Sn Sn27 1 0.00196775 0.33294462 0.55625499 1.0
Sn Sn28 1 0.00231963 0.33187371 0.72219446 1.0
Sn Sn29 1 0.00305344 0.33368610 0.88869371 1.0
Sn Sn30 1 0.31350124 0.32470234 0.11076743 1.0
Sn Sn31 1 0.31694888 0.32438785 0.27664551 1.0
Sn Sn32 1 0.31417739 0.32509055 0.44485544 1.0
Sn Sn33 1 0.33342937 0.33040514 0.61131164 1.0
Sn Sn34 1 0.33185280 0.32950324 0.77780185 1.0
Sn Sn35 1 0.33169177 0.32986661 0.94396606 1.0
Sn Sn36 1 0.64580987 0.65418397 0.05501469 1.0
Sn Sn37 1 0.64814797 0.65115378 0.22308386 1.0
Sn Sn38 1 0.68460801 0.67294808 0.38927538 1.0
Sn Sn39 1 0.66812628 0.67044592 0.72219446 1.0
Sn Sn40 1 0.66705538 0.66902314 0.55625499 1.0
Sn Sn41 1 0.66631390 0.66936734 0.88869371 1.0
Sn Sn42 1 0.01120110 0.68649876 0.11076743 1.0
Sn Sn43 1 0.00743896 0.68305112 0.27664551 1.0
Sn Sn44 1 0.01091317 0.68582261 0.44485544 1.0
Sn Sn45 1 0.99697577 0.66657063 0.61131164 1.0
Sn Sn46 1 0.99765044 0.66814720 0.77780185 1.0
Sn Sn47 1 -0.00182516 0.66830823 0.94396606 1.0
Sn Sn48 1 0.67529766 0.98879890 0.11076743 1.0
Sn Sn49 1 0.67561215 0.99256104 0.27664551 1.0
Sn Sn50 1 0.67490945 0.98908683 0.44485544 1.0
Sn Sn51 1 0.66959486 0.00302423 0.61131164 1.0
Sn Sn52 1 0.67049676 0.00234956 0.77780185 1.0
Sn Sn53 1 0.67013339 0.00182516 0.94396606 1.0
F F54 1 0.00000000 0.00000000 0.38478189 1.0
F F55 1 0.00000000 0.00000000 0.71768139 1.0
F F56 1 0.00000000 0.00000000 0.78231670 1.0
F F57 1 0.00000000 0.00000000 0.88481495 1.0
F F58 1 0.31173499 0.97101338 0.01998779 1.0
F F59 1 0.31078427 0.97001170 0.18661118 1.0
F F60 1 0.30998785 0.96880751 0.35308507 1.0
F F61 1 0.31433011 0.97789417 0.51859614 1.0
F F62 1 0.31442056 0.97583910 0.68608831 1.0
F F63 1 0.31477751 0.97568030 0.85254324 1.0
F F64 1 0.02898662 0.34072161 0.01998779 1.0
F F65 1 0.02998830 0.34077257 0.18661118 1.0
F F66 1 0.03119249 0.34118035 0.35308507 1.0
F F67 1 0.02210583 0.33643595 0.51859614 1.0
F F68 1 0.02416090 0.33858146 0.68608831 1.0
F F69 1 0.02431970 0.33909721 0.85254324 1.0
F F70 1 0.32851452 0.88692823 0.28496792 1.0
F F71 1 0.33049212 0.88991924 0.11856587 1.0
F F72 1 0.33056399 0.89259826 0.45002366 1.0
F F73 1 0.33309864 0.88853868 0.61748418 1.0
F F74 1 0.33408613 0.88862517 0.78377510 1.0
F F75 1 0.33410817 0.88969910 0.95264228 1.0
F F76 1 0.11008076 0.44057288 0.11856587 1.0
F F77 1 0.11307177 0.44158629 0.28496792 1.0
F F78 1 0.10740174 0.43796573 0.45002366 1.0
F F79 1 0.11146132 0.44455996 0.61748418 1.0
F F80 1 0.11137483 0.44546097 0.78377510 1.0
F F81 1 0.11030090 0.44440907 0.95264228 1.0
F F82 1 0.00000000 0.00000000 0.11535573 1.0
F F83 1 0.00000000 0.00000000 0.28187939 1.0
F F84 1 0.00000000 0.00000000 0.44736949 1.0
F F85 1 0.00000000 0.00000000 0.55084917 1.0
F F86 1 0.00000000 0.00000000 0.61538605 1.0
F F87 1 0.33333300 0.66666700 0.05474662 1.0
F F88 1 0.33333300 0.66666700 0.22008767 1.0
F F89 1 0.33333300 0.66666700 0.55121014 1.0
F F90 1 0.33333300 0.66666700 0.71995865 1.0
F F91 1 0.33333300 0.66666700 0.88630362 1.0
F F92 1 0.33806979 0.30787236 0.14693218 1.0
F F93 1 0.34218760 0.30996477 0.31315209 1.0
F F94 1 0.34220463 0.31086129 0.47973388 1.0
F F95 1 0.33911169 0.31475789 0.64747078 1.0
F F96 1 0.33852726 0.31437090 0.81390804 1.0
F F97 1 0.33541676 0.31433863 0.98162637 1.0
F F98 1 0.55841371 0.67148548 0.28496792 1.0
F F99 1 0.55942712 0.66950788 0.11856587 1.0
F F100 1 0.56203427 0.66943601 0.45002366 1.0
F F101 1 0.55544004 0.66690136 0.61748418 1.0
F F102 1 0.55453903 0.66591387 0.78377510 1.0
F F103 1 0.55559093 0.66589183 0.95264228 1.0
F F104 1 0.43900202 0.33441607 0.04997741 1.0
F F105 1 0.43932938 0.33128866 0.21361146 1.0
F F106 1 0.44194965 0.33084308 0.38093891 1.0
F F107 1 0.44391824 0.33314251 0.54729701 1.0
F F108 1 0.44545126 0.33407993 0.71621744 1.0
F F109 1 0.44453616 0.33303027 0.88257070 1.0
F F110 1 0.65927839 0.68826501 0.01998779 1.0
F F111 1 0.65881965 0.69001215 0.35308507 1.0
F F112 1 0.65922743 0.68921573 0.18661118 1.0
F F113 1 0.66356405 0.68566989 0.51859614 1.0
F F114 1 0.66141854 0.68557944 0.68608831 1.0
F F115 1 0.66090279 0.68522249 0.85254324 1.0
F F116 1 0.00000000 0.00000000 0.94996819 1.0
F F117 1 0.66666700 0.33333300 0.78003158 1.0
F F118 1 0.66666700 0.33333300 0.61370257 1.0
F F119 1 0.66666700 0.33333300 0.94887378 1.0
F F120 1 0.89541405 0.56099798 0.04997741 1.0
F F121 1 0.89195927 0.56067062 0.21361146 1.0
F F122 1 0.88889343 0.55805035 0.38093891 1.0
F F123 1 0.88862867 0.55454874 0.71621744 1.0
F F124 1 0.88922428 0.55608176 0.54729701 1.0
F F125 1 0.88849410 0.55546384 0.88257070 1.0
F F126 1 0.66558393 0.10458595 0.04997741 1.0
F F127 1 0.66915692 0.11110657 0.38093891 1.0
F F128 1 0.66871134 0.10804073 0.21361146 1.0
F F129 1 0.66685749 0.11077572 0.54729701 1.0
F F130 1 0.66592007 0.11137133 0.71621744 1.0
F F131 1 0.66696973 0.11150590 0.88257070 1.0
F F132 1 0.96980256 0.66193021 0.14693218 1.0
F F133 1 0.96777717 0.65781240 0.31315209 1.0
F F134 1 0.96865665 0.65779537 0.47973388 1.0
F F135 1 0.97564619 0.66088831 0.64747078 1.0
F F136 1 0.97584364 0.66147274 0.81390804 1.0
F F137 1 0.97892187 0.66458324 0.98162637 1.0
F F138 1 0.69212764 0.03019744 0.14693218 1.0
F F139 1 0.69003523 0.03222283 0.31315209 1.0
F F140 1 0.68913871 0.03134335 0.47973388 1.0
F F141 1 0.68524211 0.02435381 0.64747078 1.0
F F142 1 0.68562910 0.02415636 0.81390804 1.0
F F143 1 0.68566137 0.02107813 0.98162637 1.0
