Rb5Mo27Se31
传统材料 TRAMP-ID: mp-568072 · 空间群: P6_3/m (#176)
基础信息
化学式
Rb5Mo27Se31
MP-ID
mp-568072
元素数
3
位点数
126
密度
5.8570
g/cm³
体积
3,099.10
ų
晶胞参数 a
9.7308
Å
晶胞参数 b
9.7308
Å
晶胞参数 c
37.7931
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_3/m
点群
6/m
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
能量属性
形成能/原子
-0.87336
eV/atom
能量/原子
-7.31953
eV/atom
凸包距离
0.0143
eV/atom
未修正能量
-7.0873
eV/atom
体积/原子
24.60
ų
c/a 比
3.8839
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
0.0647
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000020
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
Se · 0.492
元素家族
N/A
溶质分数
0.508
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.526
家族
Se-rich Multi-Component
基质元素
Se · 0.492
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-568072
参考引用
The crystal structure and related material properties of Rb5Mo27Se31 were obtained from the Materials Project database (MP-ID: mp-568072, 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_Rb5Mo27Se31
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.73074803
_cell_length_b 9.73074803
_cell_length_c 37.79311300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000020
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb5Mo27Se31
_chemical_formula_sum 'Rb10 Mo54 Se62'
_cell_volume 3099.10114703
_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 0.66666700 0.33333300 0.52291300 1.0
Rb Rb1 1 0.33333300 0.66666700 0.31329200 1.0
Rb Rb2 1 0.66666700 0.33333300 0.81329200 1.0
Rb Rb3 1 0.66666700 0.33333300 0.68670800 1.0
Rb Rb4 1 0.66666700 0.33333300 0.97708700 1.0
Rb Rb5 1 0.00000000 0.00000000 0.25000000 1.0
Rb Rb6 1 0.33333300 0.66666700 0.02291300 1.0
Rb Rb7 1 0.00000000 0.00000000 0.75000000 1.0
Rb Rb8 1 0.33333300 0.66666700 0.18670800 1.0
Rb Rb9 1 0.33333300 0.66666700 0.47708700 1.0
Mo Mo10 1 0.98404400 0.15091700 0.52936300 1.0
Mo Mo11 1 0.68484500 0.18484600 0.25000000 1.0
Mo Mo12 1 0.50173600 0.68796400 0.87047000 1.0
Mo Mo13 1 0.16634600 0.65006800 0.69015700 1.0
Mo Mo14 1 0.15091700 0.16687300 0.02936300 1.0
Mo Mo15 1 0.16755900 0.02244700 0.40898600 1.0
Mo Mo16 1 0.31515500 0.81515400 0.75000000 1.0
Mo Mo17 1 0.84908300 0.83312700 0.97063700 1.0
Mo Mo18 1 0.83312700 0.98404400 0.02936300 1.0
Mo Mo19 1 0.34993200 0.51627800 0.80984300 1.0
Mo Mo20 1 0.97755300 0.14511200 0.40898600 1.0
Mo Mo21 1 0.51627800 0.16634600 0.19015700 1.0
Mo Mo22 1 0.48372200 0.83365400 0.80984300 1.0
Mo Mo23 1 0.16687300 0.01595600 0.52936300 1.0
Mo Mo24 1 0.02244700 0.85488800 0.59101400 1.0
Mo Mo25 1 0.83312700 0.98404400 0.47063700 1.0
Mo Mo26 1 0.14511200 0.16755900 0.90898600 1.0
Mo Mo27 1 0.14511200 0.16755900 0.59101400 1.0
Mo Mo28 1 0.83365400 0.34993200 0.19015700 1.0
Mo Mo29 1 0.02244700 0.85488800 0.90898600 1.0
Mo Mo30 1 0.16687300 0.01595600 0.97063700 1.0
Mo Mo31 1 0.48372200 0.83365400 0.69015700 1.0
Mo Mo32 1 0.85488800 0.83244100 0.09101400 1.0
Mo Mo33 1 0.01595600 0.84908300 0.02936300 1.0
Mo Mo34 1 0.34993200 0.51627800 0.69015700 1.0
Mo Mo35 1 0.83365400 0.34993200 0.30984300 1.0
Mo Mo36 1 0.16634600 0.65006800 0.80984300 1.0
Mo Mo37 1 0.65006800 0.48372200 0.19015700 1.0
Mo Mo38 1 0.50173600 0.68796400 0.62953000 1.0
Mo Mo39 1 0.81515400 0.49999800 0.25000000 1.0
Mo Mo40 1 0.81377200 0.50173600 0.12953000 1.0
Mo Mo41 1 0.98404400 0.15091700 0.97063700 1.0
Mo Mo42 1 0.31203600 0.81377200 0.87047000 1.0
Mo Mo43 1 0.18622800 0.49826400 0.62953000 1.0
Mo Mo44 1 0.16755900 0.02244700 0.09101400 1.0
Mo Mo45 1 0.49826400 0.31203600 0.12953000 1.0
Mo Mo46 1 0.97755300 0.14511200 0.09101400 1.0
Mo Mo47 1 0.01595600 0.84908300 0.47063700 1.0
Mo Mo48 1 0.65006800 0.48372200 0.30984300 1.0
Mo Mo49 1 0.18484600 0.50000200 0.75000000 1.0
Mo Mo50 1 0.83244100 0.97755300 0.90898600 1.0
Mo Mo51 1 0.68796400 0.18622800 0.12953000 1.0
Mo Mo52 1 0.15091700 0.16687300 0.47063700 1.0
Mo Mo53 1 0.49999800 0.68484500 0.75000000 1.0
Mo Mo54 1 0.83244100 0.97755300 0.59101400 1.0
Mo Mo55 1 0.85488800 0.83244100 0.40898600 1.0
Mo Mo56 1 0.84908300 0.83312700 0.52936300 1.0
Mo Mo57 1 0.51627800 0.16634600 0.30984300 1.0
Mo Mo58 1 0.68796400 0.18622800 0.37047000 1.0
Mo Mo59 1 0.50000200 0.31515500 0.25000000 1.0
Mo Mo60 1 0.81377200 0.50173600 0.37047000 1.0
Mo Mo61 1 0.18622800 0.49826400 0.87047000 1.0
Mo Mo62 1 0.49826400 0.31203600 0.37047000 1.0
Mo Mo63 1 0.31203600 0.81377200 0.62953000 1.0
Se Se64 1 0.29906500 0.95824200 0.81035300 1.0
Se Se65 1 0.00000000 0.00000000 0.14462700 1.0
Se Se66 1 0.03883900 0.70977400 0.41422400 1.0
Se Se67 1 0.00454500 0.62743300 0.63389200 1.0
Se Se68 1 0.67541200 0.96798500 0.96877200 1.0
Se Se69 1 0.70742700 0.67541200 0.03122800 1.0
Se Se70 1 0.62288800 0.99545500 0.63389200 1.0
Se Se71 1 0.95824200 0.65917600 0.31035300 1.0
Se Se72 1 0.62923500 0.62660200 0.25000000 1.0
Se Se73 1 0.62743300 0.62288800 0.13389200 1.0
Se Se74 1 0.37711200 0.00454500 0.36610800 1.0
Se Se75 1 0.37256700 0.37711200 0.63389200 1.0
Se Se76 1 0.33333300 0.66666700 0.92400700 1.0
Se Se77 1 0.32906500 0.03883900 0.91422400 1.0
Se Se78 1 0.03201500 0.70742700 0.96877200 1.0
Se Se79 1 0.99545500 0.37256700 0.36610800 1.0
Se Se80 1 0.99545500 0.37256700 0.13389200 1.0
Se Se81 1 0.03201500 0.70742700 0.53122800 1.0
Se Se82 1 0.00000000 0.00000000 0.35537300 1.0
Se Se83 1 0.00263200 0.62923500 0.75000000 1.0
Se Se84 1 0.33333300 0.66666700 0.57599300 1.0
Se Se85 1 0.34082400 0.29906500 0.18964700 1.0
Se Se86 1 0.37256700 0.37711200 0.86610800 1.0
Se Se87 1 0.95824200 0.65917600 0.18964700 1.0
Se Se88 1 0.37339800 0.00263200 0.25000000 1.0
Se Se89 1 0.29022600 0.32906500 0.08577600 1.0
Se Se90 1 0.62288800 0.99545500 0.86610800 1.0
Se Se91 1 0.66666700 0.33333300 0.42400700 1.0
Se Se92 1 0.99736800 0.37076500 0.25000000 1.0
Se Se93 1 0.67541200 0.96798500 0.53122800 1.0
Se Se94 1 0.00454500 0.62743300 0.86610800 1.0
Se Se95 1 0.70093500 0.04175800 0.18964700 1.0
Se Se96 1 0.34082400 0.29906500 0.31035300 1.0
Se Se97 1 0.29906500 0.95824200 0.68964700 1.0
Se Se98 1 0.04175800 0.34082400 0.81035300 1.0
Se Se99 1 0.70093500 0.04175800 0.31035300 1.0
Se Se100 1 0.29257300 0.32458800 0.53122800 1.0
Se Se101 1 0.70742700 0.67541200 0.46877200 1.0
Se Se102 1 0.65917600 0.70093500 0.68964700 1.0
Se Se103 1 0.32458800 0.03201500 0.46877200 1.0
Se Se104 1 0.32906500 0.03883900 0.58577600 1.0
Se Se105 1 0.96798500 0.29257300 0.46877200 1.0
Se Se106 1 0.70977400 0.67093500 0.91422400 1.0
Se Se107 1 0.96116100 0.29022600 0.58577600 1.0
Se Se108 1 0.67093500 0.96116100 0.41422400 1.0
Se Se109 1 0.03883900 0.70977400 0.08577600 1.0
Se Se110 1 0.37076500 0.37339800 0.75000000 1.0
Se Se111 1 0.96798500 0.29257300 0.03122800 1.0
Se Se112 1 0.96116100 0.29022600 0.91422400 1.0
Se Se113 1 0.70977400 0.67093500 0.58577600 1.0
Se Se114 1 0.00000000 0.00000000 0.64462700 1.0
Se Se115 1 0.29022600 0.32906500 0.41422400 1.0
Se Se116 1 0.37711200 0.00454500 0.13389200 1.0
Se Se117 1 0.00000000 0.00000000 0.85537300 1.0
Se Se118 1 0.62743300 0.62288800 0.36610800 1.0
Se Se119 1 0.65917600 0.70093500 0.81035300 1.0
Se Se120 1 0.32458800 0.03201500 0.03122800 1.0
Se Se121 1 0.29257300 0.32458800 0.96877200 1.0
Se Se122 1 0.62660200 0.99736800 0.75000000 1.0
Se Se123 1 0.66666700 0.33333300 0.07599300 1.0
Se Se124 1 0.67093500 0.96116100 0.08577600 1.0
Se Se125 1 0.04175800 0.34082400 0.68964700 1.0