Na17(Mo15S19)4
传统材料 TRAMP-ID: mp-1224118 · 空间群: Pm (#6)
基础信息
化学式
Na17(Mo15S19)4
MP-ID
mp-1224118
元素数
3
位点数
153
密度
4.6031
g/cm³
体积
3,096.71
ų
晶胞参数 a
9.6486
Å
晶胞参数 b
9.6682
Å
晶胞参数 c
38.3504
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.05
°
空间群
Pm
点群
m
晶体系统
Monoclinic
Bravais 格子
mP
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-1.00768
eV/atom
能量/原子
-7.46514
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-7.2153
eV/atom
体积/原子
20.24
ų
c/a 比
3.9747
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
1.0900
μB
磁有序
FM
磁性位点数
8
磁化强度/体积
0.000350
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 · 0.497
元素家族
N/A
溶质分数
0.503
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.517
家族
S-rich Multi-Component
基质元素
S · 0.497
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-1224118
参考引用
The crystal structure and related material properties of Na17(Mo15S19)4 were obtained from the Materials Project database (MP-ID: mp-1224118, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Na17(Mo15S19)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.64856821
_cell_length_b 9.66819977
_cell_length_c 38.35038586
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.04759766
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na17(Mo15S19)4
_chemical_formula_sum 'Na17 Mo60 S76'
_cell_volume 3096.70872493
_cell_formula_units_Z 1
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 0.66715447 0.33352983 0.19587155 1.0
Na Na1 1 0.66683943 0.33297662 0.69606545 1.0
Na Na2 1 0.33339272 0.66671630 0.44624189 1.0
Na Na3 1 0.33336976 0.66669358 0.94625952 1.0
Na Na4 1 0.33336976 0.66669358 0.30374048 1.0
Na Na5 1 0.33339272 0.66671630 0.80375811 1.0
Na Na6 1 0.66715447 0.33352983 0.05412845 1.0
Na Na7 1 0.66683943 0.33297662 0.55393455 1.0
Na Na8 1 0.93724559 0.77093939 0.62500000 1.0
Na Na9 1 0.22670874 0.16563361 0.12500000 1.0
Na Na10 1 0.22825561 0.16778056 0.62500000 1.0
Na Na11 1 0.16844527 0.93766766 0.37501123 1.0
Na Na12 1 0.16844527 0.93766766 0.87498877 1.0
Na Na13 1 0.06224650 0.23073824 0.37500845 1.0
Na Na14 1 0.06224650 0.23073824 0.87499155 1.0
Na Na15 1 0.76918365 0.83148304 0.37500908 1.0
Na Na16 1 0.76918365 0.83148304 0.87499092 1.0
Mo Mo17 1 0.68394839 0.18464455 0.31590022 1.0
Mo Mo18 1 0.68401719 0.18476552 0.81591944 1.0
Mo Mo19 1 0.81547186 0.49928944 0.31591756 1.0
Mo Mo20 1 0.81540949 0.49925904 0.81590771 1.0
Mo Mo21 1 0.50065249 0.31603431 0.31592472 1.0
Mo Mo22 1 0.50067602 0.31600614 0.81593847 1.0
Mo Mo23 1 0.31558818 0.81645263 0.06561276 1.0
Mo Mo24 1 0.31616971 0.81595700 0.56567704 1.0
Mo Mo25 1 0.18347480 0.49953329 0.06586046 1.0
Mo Mo26 1 0.18407396 0.49971455 0.56598598 1.0
Mo Mo27 1 0.50160934 0.68513326 0.06595321 1.0
Mo Mo28 1 0.50081073 0.68489087 0.56576203 1.0
Mo Mo29 1 0.31558818 0.81645263 0.18438724 1.0
Mo Mo30 1 0.31616971 0.81595700 0.68432296 1.0
Mo Mo31 1 0.18347480 0.49953329 0.18413954 1.0
Mo Mo32 1 0.18407396 0.49971455 0.68401402 1.0
Mo Mo33 1 0.50160934 0.68513326 0.18404679 1.0
Mo Mo34 1 0.50081073 0.68489087 0.68423797 1.0
Mo Mo35 1 0.68401719 0.18476552 0.43408056 1.0
Mo Mo36 1 0.68394839 0.18464455 0.93409978 1.0
Mo Mo37 1 0.81540949 0.49925904 0.43409229 1.0
Mo Mo38 1 0.81547186 0.49928944 0.93408244 1.0
Mo Mo39 1 0.50067602 0.31600614 0.43406153 1.0
Mo Mo40 1 0.50065249 0.31603431 0.93407528 1.0
Mo Mo41 1 0.83132486 0.98607983 0.22066086 1.0
Mo Mo42 1 0.83081325 0.98657512 0.72100331 1.0
Mo Mo43 1 0.01404305 0.84473117 0.22066043 1.0
Mo Mo44 1 0.01362899 0.84462157 0.72108963 1.0
Mo Mo45 1 0.15452261 0.16844015 0.22083561 1.0
Mo Mo46 1 0.15529282 0.16833578 0.72105464 1.0
Mo Mo47 1 0.16781384 0.01236342 0.47139176 1.0
Mo Mo48 1 0.16795091 0.01242121 0.97140525 1.0
Mo Mo49 1 0.98728138 0.15585466 0.47131315 1.0
Mo Mo50 1 0.98707967 0.15540788 0.97131276 1.0
Mo Mo51 1 0.84387705 0.83167069 0.47138011 1.0
Mo Mo52 1 0.84426007 0.83173559 0.97135610 1.0
Mo Mo53 1 0.16795091 0.01242121 0.27859475 1.0
Mo Mo54 1 0.16781384 0.01236342 0.77860824 1.0
Mo Mo55 1 0.98707967 0.15540788 0.27868724 1.0
Mo Mo56 1 0.98728138 0.15585466 0.77868685 1.0
Mo Mo57 1 0.84426007 0.83173559 0.27864390 1.0
Mo Mo58 1 0.84387705 0.83167069 0.77861989 1.0
Mo Mo59 1 0.83132486 0.98607983 0.02933914 1.0
Mo Mo60 1 0.83081325 0.98657512 0.52899669 1.0
Mo Mo61 1 0.01404305 0.84473117 0.02933957 1.0
Mo Mo62 1 0.01362899 0.84462157 0.52891037 1.0
Mo Mo63 1 0.15452261 0.16844015 0.02916439 1.0
Mo Mo64 1 0.15529282 0.16833578 0.52894536 1.0
Mo Mo65 1 0.51392864 0.16574774 0.37501078 1.0
Mo Mo66 1 0.51392864 0.16574774 0.87498922 1.0
Mo Mo67 1 0.83446909 0.34839638 0.37500584 1.0
Mo Mo68 1 0.83446909 0.34839638 0.87499416 1.0
Mo Mo69 1 0.65161789 0.48597079 0.37500821 1.0
Mo Mo70 1 0.65161789 0.48597079 0.87499179 1.0
Mo Mo71 1 0.49128063 0.83809076 0.12500000 1.0
Mo Mo72 1 0.49216420 0.83929022 0.62500000 1.0
Mo Mo73 1 0.16212590 0.65255664 0.12500000 1.0
Mo Mo74 1 0.16655125 0.65130044 0.62500000 1.0
Mo Mo75 1 0.34841833 0.51637709 0.12500000 1.0
Mo Mo76 1 0.34828933 0.51478368 0.62500000 1.0
S S77 1 0.99721484 0.99741327 0.17232439 1.0
S S78 1 0.99785108 0.00020298 0.67261172 1.0
S S79 1 0.99983154 0.00000897 0.42271058 1.0
S S80 1 0.00001895 0.00006846 0.92267241 1.0
S S81 1 0.00001895 0.00006846 0.32732759 1.0
S S82 1 0.99983154 0.00000897 0.82728942 1.0
S S83 1 0.99721484 0.99741327 0.07767561 1.0
S S84 1 0.99785108 0.00020298 0.57738828 1.0
S S85 1 0.66663108 0.33329116 0.26731779 1.0
S S86 1 0.66666593 0.33335579 0.76735287 1.0
S S87 1 0.33344813 0.66672275 0.01734011 1.0
S S88 1 0.33334108 0.66662316 0.51732374 1.0
S S89 1 0.33344813 0.66672275 0.23265989 1.0
S S90 1 0.33334108 0.66662316 0.73267626 1.0
S S91 1 0.66666593 0.33335579 0.48264713 1.0
S S92 1 0.66663108 0.33329116 0.98268221 1.0
S S93 1 0.69142435 0.97329346 0.27593601 1.0
S S94 1 0.69126937 0.97308871 0.77598613 1.0
S S95 1 0.02690079 0.71827554 0.27594982 1.0
S S96 1 0.02698847 0.71826629 0.77595097 1.0
S S97 1 0.28176159 0.30863110 0.27594926 1.0
S S98 1 0.28170743 0.30869384 0.77591446 1.0
S S99 1 0.30830399 0.02628750 0.02570695 1.0
S S100 1 0.30861999 0.02672813 0.52582854 1.0
S S101 1 0.97373407 0.28182185 0.02560803 1.0
S S102 1 0.97355169 0.28173519 0.52572339 1.0
S S103 1 0.71807424 0.69194031 0.02563701 1.0
S S104 1 0.71821967 0.69158588 0.52580123 1.0
S S105 1 0.30830399 0.02628750 0.22429305 1.0
S S106 1 0.30861999 0.02672813 0.72417146 1.0
S S107 1 0.97373407 0.28182185 0.22439197 1.0
S S108 1 0.97355169 0.28173519 0.72427661 1.0
S S109 1 0.71807424 0.69194031 0.22436299 1.0
S S110 1 0.71821967 0.69158588 0.72419877 1.0
S S111 1 0.69126937 0.97308871 0.47401387 1.0
S S112 1 0.69142435 0.97329346 0.97406399 1.0
S S113 1 0.02698847 0.71826629 0.47404903 1.0
S S114 1 0.02690079 0.71827554 0.97405018 1.0
S S115 1 0.28170743 0.30869384 0.47408554 1.0
S S116 1 0.28176159 0.30863110 0.97405074 1.0
S S117 1 0.38741343 0.01772664 0.31968668 1.0
S S118 1 0.38746491 0.01771001 0.81967949 1.0
S S119 1 0.98241333 0.36976531 0.31969654 1.0
S S120 1 0.98247357 0.36989490 0.81968956 1.0
S S121 1 0.63011929 0.61248217 0.31969695 1.0
S S122 1 0.63011340 0.61244025 0.81968369 1.0
S S123 1 0.61244888 0.98016489 0.07031868 1.0
S S124 1 0.61254108 0.98044399 0.57014302 1.0
S S125 1 0.01976764 0.63231195 0.07031954 1.0
S S126 1 0.01815988 0.63048382 0.56989488 1.0
S S127 1 0.36932826 0.38783088 0.07006006 1.0
S S128 1 0.36964282 0.38792493 0.56987487 1.0
S S129 1 0.61244888 0.98016489 0.17968132 1.0
S S130 1 0.61254108 0.98044399 0.67985698 1.0
S S131 1 0.01976764 0.63231195 0.17968046 1.0
S S132 1 0.01815988 0.63048382 0.68010512 1.0
S S133 1 0.36932826 0.38783088 0.17993994 1.0
S S134 1 0.36964282 0.38792493 0.68012513 1.0
S S135 1 0.38746491 0.01771001 0.43032051 1.0
S S136 1 0.38741343 0.01772664 0.93031332 1.0
S S137 1 0.98247357 0.36989490 0.43031044 1.0
S S138 1 0.98241333 0.36976531 0.93030346 1.0
S S139 1 0.63011340 0.61244025 0.43031631 1.0
S S140 1 0.63011929 0.61248217 0.93030305 1.0
S S141 1 0.36303310 0.30795736 0.37501569 1.0
S S142 1 0.36303310 0.30795736 0.87498431 1.0
S S143 1 0.69205578 0.05523460 0.37501105 1.0
S S144 1 0.69205578 0.05523460 0.87498895 1.0
S S145 1 0.94496245 0.63680845 0.37501091 1.0
S S146 1 0.94496245 0.63680845 0.87498909 1.0
S S147 1 0.64043445 0.69380420 0.12500000 1.0
S S148 1 0.63641786 0.69178733 0.62500000 1.0
S S149 1 0.30883983 0.94450721 0.12500000 1.0
S S150 1 0.30838484 0.94468287 0.62500000 1.0
S S151 1 0.05310357 0.36006513 0.12500000 1.0
S S152 1 0.05301152 0.35939629 0.62500000 1.0