Rb8Mo33S37
传统材料 TRAMP-ID: mp-1203858 · 空间群: R-3c (#167)
基础信息
化学式
Rb8Mo33S37
MP-ID
mp-1203858
元素数
3
位点数
156
密度
4.7265
g/cm³
体积
3,538.64
ų
晶胞参数 a
9.4098
Å
晶胞参数 b
9.4048
Å
晶胞参数 c
46.4801
Å
α 角
84.19
°
β 角
84.22
°
γ 角
60.02
°
空间群
R-3c
点群
-3m
晶体系统
Trigonal
Bravais 格子
hR
稳定性
No
堆积分数
-
能量属性
形成能/原子
-1.02512
eV/atom
能量/原子
-7.67684
eV/atom
凸包距离
0.0080
eV/atom
未修正能量
-7.4382
eV/atom
体积/原子
22.68
ų
c/a 比
4.9395
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
0.0492
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
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 · 0.474
元素家族
N/A
溶质分数
0.526
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.508
家族
S-rich Multi-Component
基质元素
S · 0.474
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-1203858
参考引用
The crystal structure and related material properties of Rb8Mo33S37 were obtained from the Materials Project database (MP-ID: mp-1203858, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Rb8Mo33S37
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.40981403
_cell_length_b 9.40476620
_cell_length_c 46.48011592
_cell_angle_alpha 84.19346390
_cell_angle_beta 84.22449994
_cell_angle_gamma 60.01774788
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb8Mo33S37
_chemical_formula_sum 'Rb16 Mo66 S74'
_cell_volume 3538.63742157
_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
Rb Rb0 1 0.59330234 0.59322099 0.22024883 1.0
Rb Rb1 1 0.09330234 0.09322784 0.72024883 1.0
Rb Rb2 1 0.40669766 0.40677901 0.77975117 1.0
Rb Rb3 1 0.90669766 0.90677216 0.27975117 1.0
Rb Rb4 1 0.62631301 0.62635744 0.12096871 1.0
Rb Rb5 1 0.12631301 0.12636083 0.62096871 1.0
Rb Rb6 1 0.37368699 0.37364256 0.87903129 1.0
Rb Rb7 1 0.87368699 0.87363917 0.37903129 1.0
Rb Rb8 1 0.65940665 0.65942889 0.02174040 1.0
Rb Rb9 1 0.15940665 0.15942405 0.52174040 1.0
Rb Rb10 1 0.34059335 0.34057111 0.97825960 1.0
Rb Rb11 1 0.84059335 0.84057595 0.47825960 1.0
Rb Rb12 1 0.69480900 0.69480443 0.91555754 1.0
Rb Rb13 1 0.19480900 0.19482903 0.41555754 1.0
Rb Rb14 1 0.30519100 0.30519557 0.08444246 1.0
Rb Rb15 1 0.80519100 0.80517097 0.58444246 1.0
Mo Mo16 1 0.24111950 0.39404982 0.29979949 1.0
Mo Mo17 1 0.39436963 0.06478588 0.29982487 1.0
Mo Mo18 1 0.06492210 0.24094569 0.29986362 1.0
Mo Mo19 1 0.74111950 0.56503119 0.79979949 1.0
Mo Mo20 1 0.56492210 0.89426859 0.79986362 1.0
Mo Mo21 1 0.89436963 0.74101962 0.79982487 1.0
Mo Mo22 1 0.75888050 0.60595018 0.70020051 1.0
Mo Mo23 1 0.60563037 0.93521412 0.70017513 1.0
Mo Mo24 1 0.93507790 0.75905431 0.70013638 1.0
Mo Mo25 1 0.25888050 0.43496881 0.20020051 1.0
Mo Mo26 1 0.43507790 0.10573141 0.20013638 1.0
Mo Mo27 1 0.10563037 0.25898038 0.20017513 1.0
Mo Mo28 1 0.91622770 0.58387874 0.75004114 1.0
Mo Mo29 1 0.58377230 0.75014758 0.74995886 1.0
Mo Mo30 1 0.75000000 0.91640217 0.75000000 1.0
Mo Mo31 1 0.41622770 0.24985242 0.25004114 1.0
Mo Mo32 1 0.25000000 0.08359783 0.25000000 1.0
Mo Mo33 1 0.08377230 0.41612126 0.24995886 1.0
Mo Mo34 1 0.40671657 0.73031286 0.33041785 1.0
Mo Mo35 1 0.73024728 0.53274291 0.33041873 1.0
Mo Mo36 1 0.53265730 0.40674994 0.33043974 1.0
Mo Mo37 1 0.90671657 0.03255272 0.83041785 1.0
Mo Mo38 1 0.03265730 0.23015303 0.83043974 1.0
Mo Mo39 1 0.23024728 0.90659108 0.83041873 1.0
Mo Mo40 1 0.59328343 0.26968714 0.66958215 1.0
Mo Mo41 1 0.26975272 0.46725709 0.66958127 1.0
Mo Mo42 1 0.46734270 0.59325006 0.66956026 1.0
Mo Mo43 1 0.09328343 0.96744728 0.16958215 1.0
Mo Mo44 1 0.96734270 0.76984697 0.16956026 1.0
Mo Mo45 1 0.76975272 0.09340892 0.16958127 1.0
Mo Mo46 1 0.36629813 0.55908387 0.37965580 1.0
Mo Mo47 1 0.55911656 0.69509154 0.37967271 1.0
Mo Mo48 1 0.69500512 0.36625380 0.37967323 1.0
Mo Mo49 1 0.86629813 0.19496219 0.87965580 1.0
Mo Mo50 1 0.19500512 0.05906785 0.87967323 1.0
Mo Mo51 1 0.05911656 0.86611919 0.87967271 1.0
Mo Mo52 1 0.63370187 0.44091613 0.62034420 1.0
Mo Mo53 1 0.44088344 0.30490846 0.62032729 1.0
Mo Mo54 1 0.30499488 0.63374620 0.62032677 1.0
Mo Mo55 1 0.13370187 0.80503781 0.12034420 1.0
Mo Mo56 1 0.80499488 0.94093215 0.12032677 1.0
Mo Mo57 1 0.94088344 0.13388081 0.12032729 1.0
Mo Mo58 1 0.37128255 0.69816024 0.42743091 1.0
Mo Mo59 1 0.69809333 0.50324698 0.42744557 1.0
Mo Mo60 1 0.50319256 0.37118382 0.42742826 1.0
Mo Mo61 1 0.87128255 0.00312629 0.92743091 1.0
Mo Mo62 1 0.00319256 0.19819536 0.92742826 1.0
Mo Mo63 1 0.19809333 0.87121413 0.92744557 1.0
Mo Mo64 1 0.62871745 0.30183976 0.57256909 1.0
Mo Mo65 1 0.30190667 0.49675302 0.57255443 1.0
Mo Mo66 1 0.49680744 0.62881618 0.57257174 1.0
Mo Mo67 1 0.12871745 0.99687371 0.07256909 1.0
Mo Mo68 1 0.99680744 0.80180464 0.07257174 1.0
Mo Mo69 1 0.80190667 0.12878587 0.07255443 1.0
Mo Mo70 1 0.33420974 0.52922172 0.47614044 1.0
Mo Mo71 1 0.52928008 0.66046105 0.47614880 1.0
Mo Mo72 1 0.66038222 0.33414672 0.47615544 1.0
Mo Mo73 1 0.83420974 0.16042810 0.97614044 1.0
Mo Mo74 1 0.16038222 0.02931562 0.97615544 1.0
Mo Mo75 1 0.02928008 0.83411007 0.97614880 1.0
Mo Mo76 1 0.66579026 0.47077828 0.52385956 1.0
Mo Mo77 1 0.47071992 0.33953895 0.52385120 1.0
Mo Mo78 1 0.33961778 0.66585328 0.52384456 1.0
Mo Mo79 1 0.16579026 0.83957190 0.02385956 1.0
Mo Mo80 1 0.83961778 0.97068438 0.02384456 1.0
Mo Mo81 1 0.97071992 0.16588993 0.02385120 1.0
S S82 1 0.94320515 0.54258675 0.29495701 1.0
S S83 1 0.54275025 0.21908628 0.29498013 1.0
S S84 1 0.21924076 0.94315414 0.29496511 1.0
S S85 1 0.44320515 0.71925109 0.79495701 1.0
S S86 1 0.71924076 0.04263999 0.79496511 1.0
S S87 1 0.04275025 0.44318334 0.79498013 1.0
S S88 1 0.05679485 0.45741325 0.70504299 1.0
S S89 1 0.45724975 0.78091372 0.70501987 1.0
S S90 1 0.78075924 0.05684586 0.70503489 1.0
S S91 1 0.55679485 0.28074891 0.20504299 1.0
S S92 1 0.28075924 0.95736001 0.20503489 1.0
S S93 1 0.95724975 0.55681666 0.20501987 1.0
S S94 1 0.44666000 0.05358940 0.74995395 1.0
S S95 1 0.05334000 0.75020335 0.75004605 1.0
S S96 1 0.75000000 0.44665250 0.75000000 1.0
S S97 1 0.94666000 0.24979665 0.24995395 1.0
S S98 1 0.25000000 0.55334750 0.25000000 1.0
S S99 1 0.55334000 0.94641060 0.25004605 1.0
S S100 1 0.23042716 0.59683421 0.33412270 1.0
S S101 1 0.59677389 0.83871964 0.33413859 1.0
S S102 1 0.83859839 0.23049269 0.33415998 1.0
S S103 1 0.73042716 0.33861593 0.83412270 1.0
S S104 1 0.33859839 0.09674895 0.83415998 1.0
S S105 1 0.09677389 0.73036787 0.83413859 1.0
S S106 1 0.76957284 0.40316579 0.66587730 1.0
S S107 1 0.40322611 0.16128036 0.66586141 1.0
S S108 1 0.16140161 0.76950731 0.66584002 1.0
S S109 1 0.26957284 0.66138407 0.16587730 1.0
S S110 1 0.66140161 0.90325105 0.16584002 1.0
S S111 1 0.90322611 0.26963213 0.16586141 1.0
S S112 1 0.25505915 0.86053385 0.37912549 1.0
S S113 1 0.86044460 0.50546764 0.37915994 1.0
S S114 1 0.50541794 0.25490038 0.37913445 1.0
S S115 1 0.75505915 0.00528151 0.87912549 1.0
S S116 1 0.00541794 0.36054722 0.87913445 1.0
S S117 1 0.36044460 0.75492781 0.87915994 1.0
S S118 1 0.74494085 0.13946615 0.62087451 1.0
S S119 1 0.13955540 0.49453236 0.62084006 1.0
S S120 1 0.49458206 0.74509962 0.62086555 1.0
S S121 1 0.24494085 0.99471849 0.12087451 1.0
S S122 1 0.99458206 0.63945278 0.12086555 1.0
S S123 1 0.63955540 0.24507219 0.12084006 1.0
S S124 1 0.19838979 0.56498450 0.42801626 1.0
S S125 1 0.56504705 0.80875175 0.42803454 1.0
S S126 1 0.80853935 0.19826176 0.42804422 1.0
S S127 1 0.69838979 0.30860945 0.92801626 1.0
S S128 1 0.30853935 0.06515467 0.92804422 1.0
S S129 1 0.06504705 0.69816666 0.92803454 1.0
S S130 1 0.80161021 0.43501550 0.57198374 1.0
S S131 1 0.43495295 0.19124825 0.57196546 1.0
S S132 1 0.19146065 0.80173824 0.57195578 1.0
S S133 1 0.30161021 0.69139055 0.07198374 1.0
S S134 1 0.69146065 0.93484533 0.07195578 1.0
S S135 1 0.93495295 0.30183334 0.07196546 1.0
S S136 1 0.22430921 0.83392747 0.47575639 1.0
S S137 1 0.83379815 0.46614297 0.47579182 1.0
S S138 1 0.46608288 0.22411170 0.47576900 1.0
S S139 1 0.72430921 0.96600693 0.97575639 1.0
S S140 1 0.96608288 0.33403642 0.97576900 1.0
S S141 1 0.33379815 0.72426706 0.97579182 1.0
S S142 1 0.77569079 0.16607253 0.52424361 1.0
S S143 1 0.16620185 0.53385703 0.52420818 1.0
S S144 1 0.53391712 0.77588830 0.52423100 1.0
S S145 1 0.27569079 0.03399307 0.02424361 1.0
S S146 1 0.03391712 0.66596358 0.02423100 1.0
S S147 1 0.66620185 0.27573294 0.02420818 1.0
S S148 1 0.22036070 0.21990733 0.33982162 1.0
S S149 1 0.72036070 0.71991034 0.83982162 1.0
S S150 1 0.77963930 0.78009267 0.66017838 1.0
S S151 1 0.27963930 0.28008966 0.16017838 1.0
S S152 1 0.56992536 0.56991289 0.29029005 1.0
S S153 1 0.06992536 0.06987170 0.79029005 1.0
S S154 1 0.43007464 0.43008711 0.70970995 1.0
S S155 1 0.93007464 0.93012830 0.20970995 1.0