Rb28(Mg3In17)3
高熵材料 HEA 传统材料 TRAMP-ID: mp-675046 · 空间群: Pm (#6)
基础信息
化学式
Rb28(Mg3In17)3
MP-ID
mp-675046
元素数
3
位点数
88
密度
4.2496
g/cm³
体积
3,308.69
ų
晶胞参数 a
10.3084
Å
晶胞参数 b
10.2811
Å
晶胞参数 c
35.8400
Å
α 角
90.00
°
β 角
90.00
°
γ 角
119.42
°
空间群
Pm
点群
m
晶体系统
Monoclinic
Bravais 格子
mP
稳定性
Yes
堆积分数
-
X 射线衍射
衍射图谱
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 |
|---|---|---|---|
| 2.47 | 35.8400 | 5.9 | (0,0,1) |
| 4.93 | 17.9200 | 28.5 | (0,0,2) |
| 9.85 | 8.9795 | 10.8 | (1,0,0) |
| 9.87 | 8.9600 | 100.0 | (0,0,4) |
| 9.88 | 8.9557 | 12.2 | (0,1,0) |
| 9.95 | 8.8891 | 12.1 | (1,-1,0) |
| 10.16 | 8.7102 | 1.2 | (1,0,1) |
| 11.02 | 8.0280 | 53.6 | (1,0,2) |
| 11.04 | 8.0110 | 46.5 | (0,1,2) |
| 11.11 | 7.9632 | 44.4 | (1,-1,2) |
| 13.96 | 6.3425 | 6.1 | (1,0,4) |
| 13.98 | 6.3341 | 7.4 | (0,1,4) |
| 14.03 | 6.3105 | 7.8 | (1,-1,4) |
| 14.83 | 5.9733 | 6.2 | (0,0,6) |
| 17.21 | 5.1538 | 1.9 | (2,-1,0) |
| 17.25 | 5.1403 | 2.6 | (1,-2,0) |
| 17.38 | 5.1014 | 4.2 | (2,-1,1) |
| 17.43 | 5.0883 | 3.9 | (1,-2,1) |
| 17.78 | 4.9876 | 7.8 | (1,1,2) |
| 17.83 | 4.9734 | 5.5 | (1,0,6) |
| 17.85 | 4.9694 | 6.7 | (0,1,6) |
| 17.89 | 4.9579 | 7.3 | (1,-1,6) |
| 17.91 | 4.9531 | 15.4 | (2,-1,2) |
| 17.95 | 4.9411 | 22.1 | (1,-2,2) |
能量属性
形成能/原子
-0.12595
eV/atom
能量/原子
-2.20375
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-2.2038
eV/atom
体积/原子
37.60
ų
c/a 比
3.4768
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
0.0960
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000030
μB/ų
弹性属性
弹性数据暂不开放
特征分析
组成概览
元素组成（原子分数）
组成信息
主元 / 基质元素
In · 0.580
元素家族
PostTransition-Noble
溶质分数
0.420
间隙分数
0.000
高熵合金特征
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9137
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.5965
J/mol·K
Ω 参数
1.1522
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
17.150%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4369
越小混合越稳定
VEC
2.261
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-2.920
kJ/mol 且负值为放热混合
熵归一化
0.8317
固溶体倾向
0
相趋势
IM
传统材料特征
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.519
家族
In-rich Multi-Component
基质元素
In · 0.580
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-675046
参考引用
The crystal structure and related material properties of Rb28(Mg3In17)3 were obtained from the Materials Project database (MP-ID: mp-675046, 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_Rb28(Mg3In17)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.30837801
_cell_length_b 10.28106018
_cell_length_c 35.83996154
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.41523750
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb28(Mg3In17)3
_chemical_formula_sum 'Rb28 Mg9 In51'
_cell_volume 3308.68500724
_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
Rb Rb0 1 0.00035707 0.60480102 0.40871740 1.0
Rb Rb1 1 0.99976731 0.60492929 0.90894710 1.0
Rb Rb2 1 0.24908952 0.99751255 0.34246767 1.0
Rb Rb3 1 0.24769687 0.00019328 0.84255699 1.0
Rb Rb4 1 0.99995757 0.24694479 0.15795274 1.0
Rb Rb5 1 0.99679720 0.24513600 0.65820053 1.0
Rb Rb6 1 0.33265469 0.66607844 0.99994326 1.0
Rb Rb7 1 0.33265469 0.66607844 0.50005674 1.0
Rb Rb8 1 0.60511050 0.00069623 0.90952652 1.0
Rb Rb9 1 0.39553234 0.39575017 0.09070030 1.0
Rb Rb10 1 0.39553234 0.39575017 0.40929970 1.0
Rb Rb11 1 0.39489573 0.39611838 0.90964876 1.0
Rb Rb12 1 0.39489573 0.39611838 0.59035124 1.0
Rb Rb13 1 0.24908952 0.99751255 0.15753233 1.0
Rb Rb14 1 0.24769687 0.00019328 0.65744301 1.0
Rb Rb15 1 0.75015911 0.74769782 0.34260827 1.0
Rb Rb16 1 0.75015911 0.74769782 0.15739173 1.0
Rb Rb17 1 0.74970695 0.75280436 0.65774183 1.0
Rb Rb18 1 0.74970695 0.75280436 0.84225817 1.0
Rb Rb19 1 0.66650049 0.33300332 0.00006164 1.0
Rb Rb20 1 0.66650049 0.33300332 0.49993836 1.0
Rb Rb21 1 0.60521617 0.00076633 0.09090697 1.0
Rb Rb22 1 0.60521617 0.00076633 0.40909303 1.0
Rb Rb23 1 0.60511050 0.00069623 0.59047348 1.0
Rb Rb24 1 0.00035707 0.60480102 0.09128260 1.0
Rb Rb25 1 0.99976731 0.60492929 0.59105290 1.0
Rb Rb26 1 0.99995757 0.24694479 0.34204726 1.0
Rb Rb27 1 0.99679720 0.24513600 0.84179947 1.0
Mg Mg28 1 0.29875261 0.82037350 0.75000000 1.0
Mg Mg29 1 0.17984745 0.47812640 0.25000000 1.0
Mg Mg30 1 0.17899736 0.47161390 0.75000000 1.0
Mg Mg31 1 0.52874286 0.70975087 0.25000000 1.0
Mg Mg32 1 0.47197522 0.18178032 0.25000000 1.0
Mg Mg33 1 0.48163049 0.18167362 0.75000000 1.0
Mg Mg34 1 0.70852983 0.53076623 0.75000000 1.0
Mg Mg35 1 0.99909818 0.82626850 0.25000000 1.0
Mg Mg36 1 0.82149196 0.29794930 0.25000000 1.0
In In37 1 0.00002541 0.58716576 0.30147334 1.0
In In38 1 0.00477587 0.59305237 0.80075340 1.0
In In39 1 0.99917925 0.28021545 0.54472069 1.0
In In40 1 0.99917925 0.28021545 0.95527931 1.0
In In41 1 0.29779477 0.82313773 0.25000000 1.0
In In42 1 0.33529407 0.66778454 0.17095404 1.0
In In43 1 0.33192912 0.66287989 0.67007559 1.0
In In44 1 0.99947346 0.99951430 0.07156989 1.0
In In45 1 0.33529407 0.66778454 0.32904596 1.0
In In46 1 0.99947346 0.99951430 0.42843011 1.0
In In47 1 0.99980783 0.99962543 0.57168976 1.0
In In48 1 0.33192912 0.66287989 0.82992441 1.0
In In49 1 0.17032291 0.16973858 0.25000000 1.0
In In50 1 0.17474649 0.17046850 0.75000000 1.0
In In51 1 0.20346997 0.20412011 -0.00002637 1.0
In In52 1 0.20346997 0.20412011 0.50002637 1.0
In In53 1 0.51639970 0.69458178 0.75000000 1.0
In In54 1 0.40857003 0.41341524 0.30015243 1.0
In In55 1 0.41418673 0.40783980 0.80105841 1.0
In In56 1 0.40857003 0.41341524 0.19984757 1.0
In In57 1 0.41418673 0.40783980 0.69894159 1.0
In In58 1 0.27919644 0.99835717 0.04426202 1.0
In In59 1 0.27919644 0.99835717 0.45573798 1.0
In In60 1 0.27893790 0.99839488 0.54435603 1.0
In In61 1 0.27893790 0.99839488 0.95564397 1.0
In In62 1 0.72144704 0.72065470 0.04405228 1.0
In In63 1 0.72144704 0.72065470 0.45594772 1.0
In In64 1 0.72165278 0.72075525 0.95558852 1.0
In In65 1 0.72165278 0.72075525 0.54441148 1.0
In In66 1 0.70203356 0.52464629 0.25000000 1.0
In In67 1 0.66488412 0.33271832 0.17113554 1.0
In In68 1 0.66997466 0.33663742 0.67019011 1.0
In In69 1 0.99980783 0.99962543 0.92831024 1.0
In In70 1 0.66488412 0.33271832 0.32886446 1.0
In In71 1 0.66997466 0.33663742 0.82980989 1.0
In In72 1 0.00351325 0.83176710 0.75000000 1.0
In In73 1 0.59157761 0.00466080 0.30015795 1.0
In In74 1 0.59157761 0.00466080 0.19984205 1.0
In In75 1 0.58229613 0.99853131 0.69814223 1.0
In In76 1 0.58229613 0.99853131 0.80185777 1.0
In In77 1 0.00105813 0.79362944 0.50005036 1.0
In In78 1 0.00105813 0.79362944 -0.00005036 1.0
In In79 1 0.82339167 0.30418109 0.75000000 1.0
In In80 1 0.00002541 0.58716576 0.19852666 1.0
In In81 1 0.00477587 0.59305237 0.69924660 1.0
In In82 1 0.79586175 0.00134101 0.99993332 1.0
In In83 1 0.79586175 0.00134101 0.50006668 1.0
In In84 1 0.82936350 0.99810716 0.25000000 1.0
In In85 1 0.82141063 0.99730733 0.75000000 1.0
In In86 1 0.99893898 0.28015570 0.04409398 1.0
In In87 1 0.99893898 0.28015570 0.45590602 1.0
