Rb5Mo27Se31

高熵材料 HEA 传统材料 TRA

MP-ID: mp-568072 · 空间群: P6_3/m (#176)

Materials Project API

基础信息

化学式

Rb5Mo27Se31

MP-ID

mp-568072

元素数

位点数

126

密度

5.8570

g/cm³

体积

3,099.10

Å³

晶胞参数 a

9.7308

晶胞参数 b

9.7308

晶胞参数 c

37.7931

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

稳定性

堆积分数

0.7405

X 射线衍射

衍射图谱

靶材 / 辐射源

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
4.68	18.8966	1.0	(0,0,0,2)
9.36	9.4483	3.8	(0,0,0,4)
10.50	8.4271	9.9	(1,0,-1,0)
10.76	8.2251	100.0	(1,0,-1,1)
11.50	7.6964	82.5	(1,0,-1,2)
15.75	5.6268	2.4	(1,0,-1,5)
17.58	5.0452	5.9	(1,0,-1,6)
18.23	4.8654	3.1	(2,-1,-1,0)
19.53	4.5460	3.6	(1,0,-1,7)
21.22	4.1876	1.1	(2,0,-2,1)
21.61	4.1125	3.6	(2,0,-2,2)
22.25	3.9960	1.2	(2,0,-2,3)
26.84	3.3217	4.2	(2,0,-2,7)
28.07	3.1789	24.6	(2,-1,-1,9)
28.11	3.1739	6.9	(3,-1,-2,1)
28.38	3.1445	4.0	(2,0,-2,8)
28.42	3.1408	14.1	(3,-1,-2,2)
28.91	3.0880	3.3	(3,-1,-2,3)
29.60	3.0182	2.0	(3,-1,-2,4)
30.30	2.9501	1.2	(1,0,-1,12)
31.81	2.8134	2.7	(2,0,-2,10)
31.86	2.8090	19.6	(3,0,-3,0)
32.58	2.7482	1.3	(1,0,-1,13)
32.64	2.7433	13.4	(3,-1,-2,7)

获取直接链接

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

Å³

c/a 比

3.8839

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

总磁矩

0.0647

μB

磁有序

磁性位点数

磁化强度/体积

0.000020

μB/Å³

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

Metalloid-Nonmetal

溶质分数

0.508

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

0.9132

高熵判据（>1.0 视为高熵）

混合熵 ΔS

7.5920

J/mol·K

Ω 参数

0.0000

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

23.426%

δr < 6.6% 利于单相固溶

电负性差 Δχ

0.4583

越小混合越稳定

VEC

4.619

价电子浓度，影响相稳定性

混合焓 ΔH_mix

0.000

kJ/mol 且负值为放热混合

熵归一化

0.8312

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（1 个）

aaacxtri

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

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

获取直接链接