Rb6Mo27S31
传统材料 TRAMP-ID: mp-1201941 · 空间群: R-3c (#167)
基础信息
化学式
Rb6Mo27S31
MP-ID
mp-1201941
元素数
3
位点数
128
密度
4.7830
g/cm³
体积
2,844.88
ų
晶胞参数 a
9.3957
Å
晶胞参数 b
9.3957
Å
晶胞参数 c
37.6050
Å
α 角
82.82
°
β 角
82.82
°
γ 角
60.00
°
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
-1.02377
eV/atom
能量/原子
-7.69526
eV/atom
凸包距离
0.0122
eV/atom
未修正能量
-7.4516
eV/atom
体积/原子
22.23
ų
c/a 比
4.0024
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
0.0063
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 · 0.484
元素家族
N/A
溶质分数
0.516
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.515
家族
S-rich Multi-Component
基质元素
S · 0.484
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-1201941
参考引用
The crystal structure and related material properties of Rb6Mo27S31 were obtained from the Materials Project database (MP-ID: mp-1201941, 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_Rb6Mo27S31
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.39565311
_cell_length_b 9.39565311
_cell_length_c 37.60496282
_cell_angle_alpha 82.82353438
_cell_angle_beta 82.82353438
_cell_angle_gamma 60.00000414
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb6Mo27S31
_chemical_formula_sum 'Rb12 Mo54 S62'
_cell_volume 2844.87744462
_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 0.59602637 0.59602637 0.21192089 1.0
Rb Rb1 1 0.09602637 0.09602637 0.71192089 1.0
Rb Rb2 1 0.40397363 0.40397363 0.78807911 1.0
Rb Rb3 1 0.90397363 0.90397363 0.28807911 1.0
Rb Rb4 1 0.63776132 0.63776132 0.08671604 1.0
Rb Rb5 1 0.13776132 0.13776132 0.58671604 1.0
Rb Rb6 1 0.36223868 0.36223868 0.91328396 1.0
Rb Rb7 1 0.86223868 0.86223868 0.41328396 1.0
Rb Rb8 1 0.68165227 0.68165227 0.95504319 1.0
Rb Rb9 1 0.18165227 0.18165227 0.45504319 1.0
Rb Rb10 1 0.31834773 0.31834773 0.04495681 1.0
Rb Rb11 1 0.81834773 0.81834773 0.54495681 1.0
Mo Mo12 1 0.23755330 0.39044375 0.31194694 1.0
Mo Mo13 1 0.39044375 0.06005601 0.31194694 1.0
Mo Mo14 1 0.06005601 0.23755330 0.31194694 1.0
Mo Mo15 1 0.73755330 0.56005601 0.81194694 1.0
Mo Mo16 1 0.56005601 0.89044375 0.81194694 1.0
Mo Mo17 1 0.89044375 0.73755330 0.81194694 1.0
Mo Mo18 1 0.76244670 0.60955625 0.68805306 1.0
Mo Mo19 1 0.60955625 0.93994399 0.68805306 1.0
Mo Mo20 1 0.93994399 0.76244670 0.68805306 1.0
Mo Mo21 1 0.26244670 0.43994399 0.18805306 1.0
Mo Mo22 1 0.43994399 0.10955625 0.18805306 1.0
Mo Mo23 1 0.10955625 0.26244670 0.18805306 1.0
Mo Mo24 1 0.08425396 0.41574604 0.25000000 1.0
Mo Mo25 1 0.41574604 0.25000000 0.25000000 1.0
Mo Mo26 1 0.25000000 0.08425396 0.25000000 1.0
Mo Mo27 1 0.58425396 0.75000000 0.75000000 1.0
Mo Mo28 1 0.75000000 0.91574604 0.75000000 1.0
Mo Mo29 1 0.91574604 0.58425396 0.75000000 1.0
Mo Mo30 1 0.72381760 0.52683334 0.34909607 1.0
Mo Mo31 1 0.52683334 0.40025299 0.34909607 1.0
Mo Mo32 1 0.40025299 0.72381760 0.34909607 1.0
Mo Mo33 1 0.22381760 0.90025299 0.84909607 1.0
Mo Mo34 1 0.90025299 0.02683334 0.84909607 1.0
Mo Mo35 1 0.02683334 0.22381760 0.84909607 1.0
Mo Mo36 1 0.27618240 0.47316666 0.65090393 1.0
Mo Mo37 1 0.47316666 0.59974701 0.65090393 1.0
Mo Mo38 1 0.59974701 0.27618240 0.65090393 1.0
Mo Mo39 1 0.77618240 0.09974701 0.15090393 1.0
Mo Mo40 1 0.09974701 0.97316666 0.15090393 1.0
Mo Mo41 1 0.97316666 0.77618240 0.15090393 1.0
Mo Mo42 1 0.35632506 0.54740018 0.41063237 1.0
Mo Mo43 1 0.54740018 0.68564239 0.41063237 1.0
Mo Mo44 1 0.68564239 0.35632506 0.41063237 1.0
Mo Mo45 1 0.85632506 0.18564239 0.91063237 1.0
Mo Mo46 1 0.18564239 0.04740018 0.91063237 1.0
Mo Mo47 1 0.04740018 0.85632506 0.91063237 1.0
Mo Mo48 1 0.64367494 0.45259982 0.58936763 1.0
Mo Mo49 1 0.45259982 0.31435761 0.58936763 1.0
Mo Mo50 1 0.31435761 0.64367494 0.58936763 1.0
Mo Mo51 1 0.14367494 0.81435761 0.08936763 1.0
Mo Mo52 1 0.81435761 0.95259982 0.08936763 1.0
Mo Mo53 1 0.95259982 0.14367494 0.08936763 1.0
Mo Mo54 1 0.68321602 0.49135957 0.46977237 1.0
Mo Mo55 1 0.49135957 0.35565204 0.46977237 1.0
Mo Mo56 1 0.35565204 0.68321602 0.46977237 1.0
Mo Mo57 1 0.18321602 0.85565204 0.96977237 1.0
Mo Mo58 1 0.85565204 0.99135957 0.96977237 1.0
Mo Mo59 1 0.99135957 0.18321602 0.96977237 1.0
Mo Mo60 1 0.31678398 0.50864043 0.53022763 1.0
Mo Mo61 1 0.50864043 0.64434796 0.53022763 1.0
Mo Mo62 1 0.64434796 0.31678398 0.53022763 1.0
Mo Mo63 1 0.81678398 0.14434796 0.03022763 1.0
Mo Mo64 1 0.14434796 0.00864043 0.03022763 1.0
Mo Mo65 1 0.00864043 0.81678398 0.03022763 1.0
S S66 1 0.46083346 0.78519319 0.69434391 1.0
S S67 1 0.78519319 0.05962944 0.69434391 1.0
S S68 1 0.05962944 0.46083346 0.69434391 1.0
S S69 1 0.96083346 0.55962944 0.19434391 1.0
S S70 1 0.55962944 0.28519319 0.19434391 1.0
S S71 1 0.28519319 0.96083346 0.19434391 1.0
S S72 1 0.53916654 0.21480681 0.30565609 1.0
S S73 1 0.21480681 0.94037056 0.30565609 1.0
S S74 1 0.94037056 0.53916654 0.30565609 1.0
S S75 1 0.03916654 0.44037056 0.80565609 1.0
S S76 1 0.44037056 0.71480681 0.80565609 1.0
S S77 1 0.71480681 0.03916654 0.80565609 1.0
S S78 1 0.05383731 0.75000000 0.75000000 1.0
S S79 1 0.75000000 0.44616269 0.75000000 1.0
S S80 1 0.44616269 0.05383731 0.75000000 1.0
S S81 1 0.55383731 0.94616269 0.25000000 1.0
S S82 1 0.94616269 0.25000000 0.25000000 1.0
S S83 1 0.25000000 0.55383731 0.25000000 1.0
S S84 1 0.22400221 0.58939677 0.35428395 1.0
S S85 1 0.58939677 0.83231708 0.35428395 1.0
S S86 1 0.83231708 0.22400221 0.35428395 1.0
S S87 1 0.72400221 0.33231708 0.85428395 1.0
S S88 1 0.33231708 0.08939677 0.85428395 1.0
S S89 1 0.08939677 0.72400221 0.85428395 1.0
S S90 1 0.77599779 0.41060323 0.64571605 1.0
S S91 1 0.41060323 0.16768292 0.64571605 1.0
S S92 1 0.16768292 0.77599779 0.64571605 1.0
S S93 1 0.27599779 0.66768292 0.14571605 1.0
S S94 1 0.66768292 0.91060323 0.14571605 1.0
S S95 1 0.91060323 0.27599779 0.14571605 1.0
S S96 1 0.34998148 0.74301540 0.90946246 1.0
S S97 1 0.74301540 0.99754066 0.90946246 1.0
S S98 1 0.99754066 0.34998148 0.90946246 1.0
S S99 1 0.84998148 0.49754066 0.40946246 1.0
S S100 1 0.49754066 0.24301540 0.40946246 1.0
S S101 1 0.24301540 0.84998148 0.40946246 1.0
S S102 1 0.65001852 0.25698460 0.09053754 1.0
S S103 1 0.25698460 0.00245934 0.09053754 1.0
S S104 1 0.00245934 0.65001852 0.09053754 1.0
S S105 1 0.15001852 0.50245934 0.59053754 1.0
S S106 1 0.50245934 0.75698460 0.59053754 1.0
S S107 1 0.75698460 0.15001852 0.59053754 1.0
S S108 1 0.29746237 0.04637559 0.97037100 1.0
S S109 1 0.04637559 0.68579104 0.97037100 1.0
S S110 1 0.68579104 0.29746237 0.97037100 1.0
S S111 1 0.79746237 0.18579104 0.47037100 1.0
S S112 1 0.18579104 0.54637559 0.47037100 1.0
S S113 1 0.54637559 0.79746237 0.47037100 1.0
S S114 1 0.70253763 0.95362441 0.02962900 1.0
S S115 1 0.95362441 0.31420896 0.02962900 1.0
S S116 1 0.31420896 0.70253763 0.02962900 1.0
S S117 1 0.20253763 0.81420896 0.52962900 1.0
S S118 1 0.81420896 0.45362441 0.52962900 1.0
S S119 1 0.45362441 0.20253763 0.52962900 1.0
S S120 1 0.71279195 0.71279195 0.86162415 1.0
S S121 1 0.21279195 0.21279195 0.36162415 1.0
S S122 1 0.28720805 0.28720805 0.13837585 1.0
S S123 1 0.78720805 0.78720805 0.63837585 1.0
S S124 1 0.56686761 0.56686761 0.29939716 1.0
S S125 1 0.06686761 0.06686761 0.79939716 1.0
S S126 1 0.43313239 0.43313239 0.70060284 1.0
S S127 1 0.93313239 0.93313239 0.20060284 1.0