基础信息
化学式
K7(Mo9S11)4
MP-ID
mp-685514
元素数
3
位点数
174
密度
4.6564
g/cm³
体积
3,664.81
ų
晶胞参数 a
13.2024
Å
晶胞参数 b
52.8276
Å
晶胞参数 c
24.6968
Å
α 角
20.77
°
β 角
36.86
°
γ 角
41.58
°
空间群
Pc
点群
m
晶体系统
Monoclinic
Bravais 格子
mP
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 |
|---|---|---|---|
| 11.95 | 7.4078 | 100.0 | (0,4,2) |
| 11.96 | 7.4013 | 99.8 | (1,0,1) |
| 11.96 | 7.4012 | 99.8 | (1,4,1) |
| 14.67 | 6.0381 | 8.1 | (1,4,3) |
| 14.67 | 6.0381 | 8.1 | (1,8,3) |
| 14.67 | 6.0365 | 8.1 | (2,4,2) |
| 14.71 | 6.0231 | 6.8 | (2,8,4) |
| 18.94 | 4.6866 | 3.7 | (1,-4,-1) |
| 18.94 | 4.6866 | 3.7 | (1,0,-1) |
| 18.95 | 4.6840 | 3.7 | (0,4,0) |
| 22.45 | 3.9601 | 1.1 | (2,0,0) |
| 22.46 | 3.9590 | 1.1 | (0,8,2) |
| 22.46 | 3.9590 | 1.1 | (0,0,2) |
| 22.52 | 3.9487 | 5.6 | (2,12,6) |
| 22.53 | 3.9463 | 5.6 | (3,8,5) |
| 22.53 | 3.9463 | 5.6 | (3,12,5) |
| 29.52 | 3.0255 | 4.4 | (1,-8,-3) |
| 29.52 | 3.0255 | 4.4 | (1,-4,-3) |
| 29.54 | 3.0241 | 4.4 | (2,-4,0) |
| 29.54 | 3.0241 | 4.4 | (2,4,0) |
| 29.55 | 3.0232 | 4.4 | (1,-4,1) |
| 29.55 | 3.0232 | 4.4 | (1,8,1) |
| 29.66 | 3.0115 | 3.8 | (4,16,8) |
| 30.78 | 2.9053 | 1.8 | (0,12,4) |
能量属性
形成能/原子
-0.87880
eV/atom
能量/原子
-16.21463
eV/atom
凸包距离
0.0295
eV/atom
未修正能量
-7.4327
eV/atom
体积/原子
21.06
ų
c/a 比
1.8706
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
0.0003
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
S · 0.506
元素家族
Metalloid-Nonmetal
溶质分数
0.494
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
0.9127
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.5879
J/mol·K
Ω 参数
2.1699
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
25.412%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4720
越小混合越稳定
VEC
5.598
价电子浓度，影响相稳定性
混合焓 ΔH_mix
4.972
kJ/mol 且负值为放热混合
熵归一化
0.8307
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-685514
参考引用
The crystal structure and related material properties of K7(Mo9S11)4 were obtained from the Materials Project database (MP-ID: mp-685514, 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_K7(Mo9S11)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.20244151
_cell_length_b 52.82759310
_cell_length_c 24.69678050
_cell_angle_alpha 20.77283740
_cell_angle_beta 36.86282791
_cell_angle_gamma 41.57717090
_symmetry_Int_Tables_number 1
_chemical_formula_structural K7(Mo9S11)4
_chemical_formula_sum 'K14 Mo72 S88'
_cell_volume 3664.81454673
_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 0.05258125 -0.00000091 0.05263440 1.0
K K1 1 0.05262138 0.24998144 0.05264414 1.0
K K2 1 0.44921015 -0.00000486 0.44925153 1.0
K K3 1 0.44724363 0.25019802 0.44701106 1.0
K K4 1 0.55261765 0.25001167 0.55258136 1.0
K K5 1 0.94775285 0.00001340 0.94711809 1.0
K K6 1 0.05265059 0.75001204 0.05257461 1.0
K K7 1 0.44777939 0.49998525 0.44716185 1.0
K K8 1 0.55257684 0.49999725 0.55263350 1.0
K K9 1 0.94725483 0.24981622 0.94777434 1.0
K K10 1 0.44703460 0.74985216 0.44779853 1.0
K K11 1 0.55266459 0.74997037 0.55265607 1.0
K K12 1 0.94919982 0.50001502 0.94921445 1.0
K K13 1 0.94703554 0.75014654 0.94721134 1.0
Mo Mo14 1 0.02656700 0.04512236 0.17697395 1.0
Mo Mo15 1 0.35597684 0.03704430 0.02834562 1.0
Mo Mo16 1 0.25004782 0.08372329 0.08256081 1.0
Mo Mo17 1 0.14308405 0.03719422 0.32338991 1.0
Mo Mo18 1 0.47169141 0.04494485 0.14373083 1.0
Mo Mo19 1 0.02814357 0.29478160 0.17679005 1.0
Mo Mo20 1 0.17689607 0.16732356 0.35747488 1.0
Mo Mo21 1 0.35732548 0.28705418 0.02728688 1.0
Mo Mo22 1 0.08251871 0.20822919 0.41728131 1.0
Mo Mo23 1 0.25021357 0.33352385 0.08277963 1.0
Mo Mo24 1 0.41826699 0.20788085 0.25005059 1.0
Mo Mo25 1 0.14208415 0.28732171 0.32441240 1.0
Mo Mo26 1 0.32331893 0.16774985 0.47216856 1.0
Mo Mo27 1 0.47239122 0.29498831 0.14359834 1.0
Mo Mo28 1 0.67541515 0.08166930 0.52875920 1.0
Mo Mo29 1 0.58303344 0.04185548 0.74987925 1.0
Mo Mo30 1 0.91720030 0.04179324 0.58286946 1.0
Mo Mo31 1 0.02864192 0.54489859 0.17564684 1.0
Mo Mo32 1 0.17544042 0.41834712 0.35540678 1.0
Mo Mo33 1 0.35541014 0.53668708 0.02867484 1.0
Mo Mo34 1 0.82365760 0.08214943 0.64349458 1.0
Mo Mo35 1 0.08303608 0.45814266 0.41729208 1.0
Mo Mo36 1 0.25023541 0.58360807 0.08272221 1.0
Mo Mo37 1 0.41719355 0.45821328 0.25002963 1.0
Mo Mo38 1 0.14360414 0.53703064 0.32366881 1.0
Mo Mo39 1 0.32366635 0.41785862 0.47206583 1.0
Mo Mo40 1 0.47379655 0.54547525 0.14219399 1.0
Mo Mo41 1 0.52815014 0.20522577 0.85589732 1.0
Mo Mo42 1 0.67692564 0.33266850 0.52677334 1.0
Mo Mo43 1 0.85731070 0.21295551 0.67549717 1.0
Mo Mo44 1 0.58252118 0.29177710 0.75017295 1.0
Mo Mo45 1 0.75022054 0.16647878 0.91686166 1.0
Mo Mo46 1 0.91826471 0.29211702 0.58157741 1.0
Mo Mo47 1 0.02732640 0.79535837 0.17572239 1.0
Mo Mo48 1 0.17663028 0.66809782 0.35598398 1.0
Mo Mo49 1 0.64208051 0.21268500 0.97369235 1.0
Mo Mo50 1 0.35749909 0.78754109 0.02666175 1.0
Mo Mo51 1 0.82333778 0.33224657 0.64315670 1.0
Mo Mo52 1 0.97239253 0.20502566 0.82351377 1.0
Mo Mo53 1 0.08285631 0.70832489 0.41686868 1.0
Mo Mo54 1 0.24997500 0.83416629 0.08163407 1.0
Mo Mo55 1 0.41721378 0.70802218 0.25034957 1.0
Mo Mo56 1 0.14359278 0.78712787 0.32370161 1.0
Mo Mo57 1 0.32429940 0.66714921 0.47356893 1.0
Mo Mo58 1 0.47228881 0.79496192 0.14329825 1.0
Mo Mo59 1 0.52654556 0.45487550 0.85747536 1.0
Mo Mo60 1 0.67559910 0.58246752 0.52739894 1.0
Mo Mo61 1 0.85598868 0.46294964 0.67652105 1.0
Mo Mo62 1 0.58164235 0.54209457 0.74994585 1.0
Mo Mo63 1 0.75002334 0.41628017 0.91746371 1.0
Mo Mo64 1 0.91678597 0.54187501 0.58282282 1.0
Mo Mo65 1 0.17560701 0.91753551 0.35726248 1.0
Mo Mo66 1 0.64309655 0.46281133 0.97212994 1.0
Mo Mo67 1 0.82348828 0.58200517 0.64367034 1.0
Mo Mo68 1 0.97168332 0.45505475 0.82351174 1.0
Mo Mo69 1 0.08163815 0.95790257 0.41832062 1.0
Mo Mo70 1 0.41678588 0.95812931 0.25030803 1.0
Mo Mo71 1 0.32351819 0.91798873 0.47170107 1.0
Mo Mo72 1 0.52735289 0.70463611 0.85715067 1.0
Mo Mo73 1 0.67664349 0.83189526 0.52837811 1.0
Mo Mo74 1 0.85748429 0.71245803 0.67683883 1.0
Mo Mo75 1 0.58285175 0.79167465 0.75016395 1.0
Mo Mo76 1 0.74998273 0.66583534 0.91828845 1.0
Mo Mo77 1 0.91720681 0.79196798 0.58246081 1.0
Mo Mo78 1 0.64360006 0.71286729 0.97221872 1.0
Mo Mo79 1 0.82432194 0.83284662 0.64216132 1.0
Mo Mo80 1 0.97227499 0.70504149 0.82313521 1.0
Mo Mo81 1 0.52861421 0.95509297 0.85525582 1.0
Mo Mo82 1 0.85543831 0.96330470 0.67540174 1.0
Mo Mo83 1 0.75021037 0.91638916 0.91717505 1.0
Mo Mo84 1 0.64359826 0.96296859 0.97178675 1.0
Mo Mo85 1 0.97380140 0.95451502 0.82411877 1.0
S S86 1 0.13582945 0.00003684 0.13626538 1.0
S S87 1 0.28457482 0.15164830 0.01627089 1.0
S S88 1 0.36370647 0.00003190 0.36387580 1.0
S S89 1 0.44535820 0.17375420 0.05471823 1.0
S S90 1 0.13617843 0.24988781 0.13639297 1.0
S S91 1 0.12141240 0.06717071 0.51655174 1.0
S S92 1 0.78514774 0.09900303 0.12106623 1.0
S S93 1 0.48340251 0.16566816 0.21569368 1.0
S S94 1 0.24968301 0.09827205 0.55365370 1.0
S S95 1 0.01620360 0.16571298 0.62210711 1.0
S S96 1 0.28513987 0.40100097 0.01707264 1.0
S S97 1 0.94681895 0.07597429 0.24964211 1.0
S S98 1 0.62238153 0.18253757 0.28515009 1.0
S S99 1 0.37741714 0.06724378 0.71513265 1.0
S S100 1 0.36379314 0.25000793 0.36385327 1.0
S S101 1 0.05471593 0.17385145 0.74998510 1.0
S S102 1 0.44681499 0.42403051 0.05353041 1.0
S S103 1 0.98385742 0.08445758 0.37753649 1.0
S S104 1 0.13513319 0.50003073 0.13511204 1.0
S S105 1 0.12239353 0.31746515 0.51529025 1.0
S S106 1 0.75013153 0.15230485 0.44552596 1.0
S S107 1 0.51597475 0.08459108 0.78457456 1.0
S S108 1 0.21508527 0.15146833 0.87773385 1.0
S S109 1 0.78458920 0.34835974 0.12284250 1.0
S S110 1 0.48386549 0.41554146 0.21536224 1.0
S S111 1 0.25013010 0.34770190 0.55472961 1.0
S S112 1 0.87765660 0.18274834 0.48403516 1.0
S S113 1 0.86413177 -0.00004636 0.86384980 1.0
S S114 1 0.01597974 0.41541293 0.62293177 1.0
S S115 1 0.55479555 0.07607807 0.94547764 1.0
S S116 1 0.28487029 0.65140607 0.01656453 1.0
S S117 1 0.94537508 0.32625333 0.24971723 1.0
S S118 1 0.63618322 0.25011579 0.63593218 1.0
S S119 1 0.62141451 0.43283084 0.28523084 1.0
S S120 1 0.37765981 0.31726012 0.71500972 1.0
S S121 1 0.36414187 0.50004832 0.36365702 1.0
S S122 1 0.05477749 0.42392655 0.74978676 1.0
S S123 1 0.71543599 0.09844552 0.98369077 1.0
S S124 1 0.44542986 0.67378159 0.05471887 1.0
S S125 1 0.98340274 0.33433755 0.37834728 1.0
S S126 1 0.13635383 0.75010390 0.13588349 1.0
S S127 1 0.12293213 0.56721397 0.51584112 1.0
S S128 1 0.74969252 0.40173163 0.44673293 1.0
S S129 1 0.51620478 0.33429296 0.78494455 1.0
S S130 1 0.21542141 0.40155296 0.87748281 1.0
S S131 1 0.78505912 0.59837191 0.12229225 1.0
S S132 1 0.48390042 0.66565498 0.21507951 1.0
S S133 1 0.24977109 0.59760739 0.55483401 1.0
S S134 1 0.87740693 0.43276103 0.48409795 1.0
S S135 1 0.86379367 0.25000620 0.86385207 1.0
S S136 1 0.01680181 0.66599821 0.62114731 1.0
S S137 1 0.55472244 0.32615683 0.94537408 1.0
S S138 1 0.28504377 0.90162628 0.01578712 1.0
S S139 1 0.94577931 0.57611314 0.25008233 1.0
S S140 1 0.63582354 0.49995683 0.63642419 1.0
S S141 1 0.62212764 0.68272487 0.28512374 1.0
S S142 1 0.37834765 0.56703020 0.71548487 1.0
S S143 1 0.36397684 0.74998625 0.36379848 1.0
S S144 1 0.05349240 0.67428277 0.74975298 1.0
S S145 1 0.71509400 0.34853281 0.98359984 1.0
S S146 1 0.44576117 0.92388353 0.05454570 1.0
S S147 1 0.98401968 0.58451765 0.37733656 1.0
S S148 1 0.12213874 0.81726381 0.51604592 1.0
S S149 1 0.74998464 0.65236066 0.44532439 1.0
S S150 1 0.51547219 0.58439589 0.78495759 1.0
S S151 1 0.21524931 0.65150145 0.87759328 1.0
S S152 1 0.78488443 0.84859220 0.12218279 1.0
S S153 1 0.48401911 0.91547599 0.21541869 1.0
S S154 1 0.24998297 0.84763277 0.55477712 1.0
S S155 1 0.87736185 0.68277722 0.48419718 1.0
S S156 1 0.86369333 0.49997277 0.86399431 1.0
S S157 1 0.01547484 0.91560495 0.62253587 1.0
S S158 1 0.55445062 0.57618090 0.94558068 1.0
S S159 1 0.94544184 0.82621006 0.24986456 1.0
S S160 1 0.63636137 0.74988424 0.63631556 1.0
S S161 1 0.62292536 0.93278531 0.28469901 1.0
S S162 1 0.37736741 0.81721454 0.71532032 1.0
S S163 1 0.05443816 0.92381610 0.75031085 1.0
S S164 1 0.71577408 0.59884739 0.98304072 1.0
S S165 1 0.98390106 0.83433707 0.37771558 1.0
S S166 1 0.74977942 0.90238962 0.44526732 1.0
S S167 1 0.51679487 0.83399922 0.78514615 1.0
S S168 1 0.21576004 0.90114761 0.87844374 1.0
S S169 1 0.87834611 0.93297208 0.48360327 1.0
S S170 1 0.86398007 0.75000789 0.86375017 1.0
S S171 1 0.55350250 0.82571264 0.94689369 1.0
S S172 1 0.63512081 0.99996846 0.63523308 1.0
S S173 1 0.71526605 0.84849381 0.98360059 1.0
