KSn2F5
传统材料 TRAMP-ID: mp-686295 · 空间群: P3 (#143)
基础信息
化学式
KSn2F5
MP-ID
mp-686295
元素数
3
位点数
144
密度
4.1469
g/cm³
体积
2,677.77
ų
晶胞参数 a
7.3922
Å
晶胞参数 b
7.3922
Å
晶胞参数 c
56.5850
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
能量属性
形成能/原子
-2.66239
eV/atom
能量/原子
-5.00282
eV/atom
凸包距离
0.0485
eV/atom
未修正能量
-4.7141
eV/atom
体积/原子
18.60
ų
c/a 比
7.6547
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
0.3165
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000120
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
N/A
溶质分数
0.375
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.541
家族
F-rich Multi-Component
基质元素
F · 0.625
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-686295
参考引用
The crystal structure and related material properties of KSn2F5 were obtained from the Materials Project database (MP-ID: mp-686295, 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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拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_KSn2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39214918
_cell_length_b 7.39214899
_cell_length_c 56.58494959
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000090
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSn2F5
_chemical_formula_sum 'K18 Sn36 F90'
_cell_volume 2677.76829605
_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 0.33333300 0.66666700 0.05698616 1.0
K K1 1 0.33333300 0.66666700 0.22491546 1.0
K K2 1 0.33333300 0.66666700 0.39233306 1.0
K K3 1 0.33333300 0.66666700 0.55641364 1.0
K K4 1 0.33333300 0.66666700 0.72261700 1.0
K K5 1 0.33333300 0.66666700 0.88941300 1.0
K K6 1 0.66666700 0.33333300 0.06178661 1.0
K K7 1 0.66666700 0.33333300 0.22974441 1.0
K K8 1 0.00000000 0.00000000 0.22318310 1.0
K K9 1 0.66666700 0.33333300 0.39697104 1.0
K K10 1 0.66666700 0.33333300 0.55979501 1.0
K K11 1 0.00000000 0.00000000 0.39047309 1.0
K K12 1 0.00000000 0.00000000 0.55366970 1.0
K K13 1 0.66666700 0.33333300 0.89307920 1.0
K K14 1 0.66666700 0.33333300 0.72528944 1.0
K K15 1 0.00000000 0.00000000 0.05498533 1.0
K K16 1 0.00000000 0.00000000 0.71908411 1.0
K K17 1 0.00000000 0.00000000 0.88608982 1.0
Sn Sn18 1 0.99221913 0.66836528 0.99924784 1.0
Sn Sn19 1 0.99216193 0.66338356 0.16629550 1.0
Sn Sn20 1 0.01927983 0.67845644 0.33386798 1.0
Sn Sn21 1 0.00007578 0.66160919 0.50105054 1.0
Sn Sn22 1 0.00103371 0.66174211 0.66754202 1.0
Sn Sn23 1 0.02229091 0.68276896 0.83264950 1.0
Sn Sn24 1 0.32835561 0.99286132 0.11230952 1.0
Sn Sn25 1 0.32713728 0.99335546 0.27874768 1.0
Sn Sn26 1 0.32827703 0.99394894 0.44608622 1.0
Sn Sn27 1 0.32857397 0.99372614 0.61245140 1.0
Sn Sn28 1 0.32651010 0.99355479 0.77900276 1.0
Sn Sn29 1 0.32744523 0.99352785 0.94586751 1.0
Sn Sn30 1 0.00713868 0.33549429 0.11230952 1.0
Sn Sn31 1 0.00664454 0.33378181 0.27874768 1.0
Sn Sn32 1 0.00605106 0.33432809 0.44608622 1.0
Sn Sn33 1 0.00627386 0.33484783 0.61245140 1.0
Sn Sn34 1 0.00644521 0.33295531 0.77900276 1.0
Sn Sn35 1 0.00647215 0.33391738 0.94586751 1.0
Sn Sn36 1 0.67614616 0.00778087 0.99924784 1.0
Sn Sn37 1 0.67122163 0.00783807 0.16629550 1.0
Sn Sn38 1 0.65917660 0.98072017 0.33386798 1.0
Sn Sn39 1 0.66153342 0.99992422 0.50105054 1.0
Sn Sn40 1 0.66070840 0.99896629 0.66754202 1.0
Sn Sn41 1 0.66047806 0.97770909 0.83264950 1.0
Sn Sn42 1 0.33163472 0.32385384 0.99924784 1.0
Sn Sn43 1 0.33661644 0.32877837 0.16629550 1.0
Sn Sn44 1 0.33839081 0.33846658 0.50105054 1.0
Sn Sn45 1 0.32154356 0.34082340 0.33386798 1.0
Sn Sn46 1 0.33825789 0.33929160 0.66754202 1.0
Sn Sn47 1 0.31723104 0.33952194 0.83264950 1.0
Sn Sn48 1 0.66450571 0.67164439 0.11230952 1.0
Sn Sn49 1 0.66621819 0.67286272 0.27874768 1.0
Sn Sn50 1 0.66567191 0.67172297 0.44608622 1.0
Sn Sn51 1 0.66515217 0.67142603 0.61245140 1.0
Sn Sn52 1 0.66704469 0.67348990 0.77900276 1.0
Sn Sn53 1 0.66608262 0.67255477 0.94586751 1.0
F F54 1 0.21655757 0.99587319 0.00849326 1.0
F F55 1 0.21714016 0.99575941 0.17453014 1.0
F F56 1 0.22596476 0.99675706 0.34124694 1.0
F F57 1 0.22352324 0.00062779 0.67418135 1.0
F F58 1 0.22330373 0.00009253 0.50747481 1.0
F F59 1 0.22546119 0.99843207 0.84276922 1.0
F F60 1 0.30849937 0.97867840 0.07580434 1.0
F F61 1 0.30923004 0.97945685 0.40965255 1.0
F F62 1 0.30981371 0.97967329 0.24217387 1.0
F F63 1 0.30835655 0.98150015 0.74295044 1.0
F F64 1 0.30837157 0.98034986 0.57645122 1.0
F F65 1 0.30694642 0.97945873 0.91003318 1.0
F F66 1 0.02132160 0.32982097 0.07580434 1.0
F F67 1 0.02032671 0.33014042 0.24217387 1.0
F F68 1 0.02054315 0.32977319 0.40965255 1.0
F F69 1 0.01965014 0.32802171 0.57645122 1.0
F F70 1 0.01849985 0.32685640 0.74295044 1.0
F F71 1 0.02054127 0.32748769 0.91003318 1.0
F F72 1 0.00412681 0.22068438 0.00849326 1.0
F F73 1 0.00424059 0.22138075 0.17453014 1.0
F F74 1 0.00324294 0.22920770 0.34124694 1.0
F F75 1 0.99990747 0.22321119 0.50747481 1.0
F F76 1 0.99937221 0.22289545 0.67418135 1.0
F F77 1 0.00156793 0.22702912 0.84276922 1.0
F F78 1 0.33333300 0.66666700 0.10670911 1.0
F F79 1 0.33333300 0.66666700 0.33816370 1.0
F F80 1 0.33333300 0.66666700 0.27298043 1.0
F F81 1 0.33333300 0.66666700 0.50575042 1.0
F F82 1 0.33333300 0.66666700 0.44030323 1.0
F F83 1 0.33333300 0.66666700 0.60720891 1.0
F F84 1 0.33333300 0.66666700 0.67267961 1.0
F F85 1 0.33333300 0.66666700 0.77448287 1.0
F F86 1 0.33333300 0.66666700 0.94159184 1.0
F F87 1 0.33333300 0.66666700 0.83864806 1.0
F F88 1 0.37273346 0.36200152 0.03544243 1.0
F F89 1 0.37150140 0.36044738 0.20223731 1.0
F F90 1 0.35927252 0.35285167 0.53696283 1.0
F F91 1 0.36902686 0.35837707 0.36926880 1.0
F F92 1 0.36901421 0.36013328 0.86903134 1.0
F F93 1 0.35803649 0.35290592 0.70340623 1.0
F F94 1 0.44127895 0.33264090 0.10492116 1.0
F F95 1 0.44332005 0.33274345 0.27095836 1.0
F F96 1 0.44297934 0.33237893 0.60622161 1.0
F F97 1 0.44309928 0.33274442 0.43832745 1.0
F F98 1 0.44306388 0.33319280 0.77300446 1.0
F F99 1 0.44135783 0.33334193 0.93949561 1.0
F F100 1 0.67017903 0.69150063 0.07580434 1.0
F F101 1 0.66985958 0.69018629 0.24217387 1.0
F F102 1 0.67022681 0.69076996 0.40965255 1.0
F F103 1 0.67197829 0.69162843 0.57645122 1.0
F F104 1 0.67314360 0.69164345 0.74295044 1.0
F F105 1 0.67251231 0.69305358 0.91003318 1.0
F F106 1 0.77931562 0.78344243 0.00849326 1.0
F F107 1 0.77861925 0.78285984 0.17453014 1.0
F F108 1 0.77079230 0.77403524 0.34124694 1.0
F F109 1 0.77710455 0.77647676 0.67418135 1.0
F F110 1 0.77678881 0.77669627 0.50747481 1.0
F F111 1 0.77297088 0.77453881 0.84276922 1.0
F F112 1 0.00000000 0.00000000 0.10937088 1.0
F F113 1 0.00000000 0.00000000 0.27446296 1.0
F F114 1 0.66666700 0.33333300 0.50346242 1.0
F F115 1 0.00000000 0.00000000 0.44191802 1.0
F F116 1 0.66666700 0.33333300 0.67044915 1.0
F F117 1 0.00000000 0.00000000 0.60996901 1.0
F F118 1 0.00000000 0.00000000 0.77646079 1.0
F F119 1 0.00000000 0.00000000 0.94425426 1.0
F F120 1 0.66735910 0.10863806 0.10492116 1.0
F F121 1 0.66725655 0.11057661 0.27095836 1.0
F F122 1 0.66725558 0.11035486 0.43832745 1.0
F F123 1 0.66762107 0.11060042 0.60622161 1.0
F F124 1 0.66680720 0.10987108 0.77300446 1.0
F F125 1 0.66665807 0.10801590 0.93949561 1.0
F F126 1 0.89136194 0.55872105 0.10492116 1.0
F F127 1 0.88942339 0.55667995 0.27095836 1.0
F F128 1 0.88964514 0.55690072 0.43832745 1.0
F F129 1 0.88939958 0.55702066 0.60622161 1.0
F F130 1 0.89012892 0.55693612 0.77300446 1.0
F F131 1 0.89198410 0.55864217 0.93949561 1.0
F F132 1 0.63799848 0.01073193 0.03544243 1.0
F F133 1 0.64162293 0.01064979 0.36926880 1.0
F F134 1 0.63955262 0.01105402 0.20223731 1.0
F F135 1 0.64714833 0.00642085 0.53696283 1.0
F F136 1 0.64709408 0.00513057 0.70340623 1.0
F F137 1 0.63986672 0.00888093 0.86903134 1.0
F F138 1 0.98926807 0.62726654 0.03544243 1.0
F F139 1 0.98894598 0.62849860 0.20223731 1.0
F F140 1 0.98935021 0.63097314 0.36926880 1.0
F F141 1 0.99357915 0.64072748 0.53696283 1.0
F F142 1 0.99486943 0.64196351 0.70340623 1.0
F F143 1 0.99111907 0.63098579 0.86903134 1.0