Rb4Li(SO4)4
高熵材料 HEAMP-ID: mp-738389 · 空间群: P4_1 (#76)
基础信息
化学式
Rb4Li(SO4)4
MP-ID
mp-738389
元素数
4
位点数
100
密度
2.6020
g/cm³
体积
1,871.28
ų
晶胞参数 a
7.8528
Å
晶胞参数 b
7.8528
Å
晶胞参数 c
30.3451
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4_1
点群
4
晶体系统
Tetragonal
Bravais 格子
tP
稳定性
No
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 |
|---|---|---|---|
| 11.64 | 7.6024 | 3.1 | (1,0,1) |
| 18.23 | 4.8676 | 1.5 | (1,1,3) |
| 19.81 | 4.4807 | 1.9 | (1,1,4) |
| 20.89 | 4.2520 | 1.5 | (1,0,6) |
| 21.69 | 4.0968 | 1.1 | (1,1,5) |
| 22.65 | 3.9264 | 33.7 | (2,0,0) |
| 22.84 | 3.8939 | 50.9 | (2,0,1) |
| 23.40 | 3.8012 | 26.2 | (2,0,2) |
| 23.45 | 3.7931 | 100.0 | (0,0,8) |
| 23.80 | 3.7391 | 2.6 | (1,1,6) |
| 24.32 | 3.6603 | 16.8 | (2,0,3) |
| 25.36 | 3.5119 | 36.7 | (2,1,0) |
| 25.53 | 3.4886 | 22.4 | (2,1,1) |
| 25.55 | 3.4870 | 3.3 | (2,0,4) |
| 26.04 | 3.4214 | 66.5 | (2,1,2) |
| 26.08 | 3.4170 | 4.1 | (1,1,7) |
| 26.09 | 3.4156 | 3.0 | (1,0,8) |
| 26.87 | 3.3176 | 21.3 | (2,1,3) |
| 27.05 | 3.2966 | 16.0 | (2,0,5) |
| 28.00 | 3.1870 | 11.0 | (2,1,4) |
| 28.50 | 3.1321 | 1.0 | (1,1,8) |
| 28.79 | 3.1015 | 12.8 | (2,0,6) |
| 29.38 | 3.0397 | 6.7 | (2,1,5) |
| 30.72 | 2.9102 | 16.7 | (2,0,7) |
能量属性
形成能/原子
-1.99294
eV/atom
能量/原子
-6.05486
eV/atom
凸包距离
0.0478
eV/atom
未修正能量
-5.6152
eV/atom
体积/原子
18.71
ų
c/a 比
3.8642
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
Yes
总磁矩
12.0150
μB
磁有序
FM
磁性位点数
24
磁化强度/体积
0.006420
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
O · 0.640
元素家族
Metalloid-Nonmetal
溶质分数
0.360
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
1.0008
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.3207
J/mol·K
Ω 参数
0.3942
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
64.550%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0146
越小混合越稳定
VEC
3.720
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-3.490
kJ/mol 且负值为放热混合
熵归一化
0.7219
固溶体倾向
0
相趋势
IM
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-738389
参考引用
The crystal structure and related material properties of Rb4Li(SO4)4 were obtained from the Materials Project database (MP-ID: mp-738389, 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_Rb4Li(SO4)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85280500
_cell_length_b 7.85280500
_cell_length_c 30.34509300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb4Li(SO4)4
_chemical_formula_sum 'Rb16 Li4 S16 O64'
_cell_volume 1871.27708453
_cell_formula_units_Z 4
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 0.88350500 0.93881700 0.46473500 1.0
Rb Rb1 1 0.11649500 0.06118300 0.96473500 1.0
Rb Rb2 1 0.93881700 0.11649500 0.21473500 1.0
Rb Rb3 1 0.06118300 0.88350500 0.71473500 1.0
Rb Rb4 1 0.38896600 0.63136900 0.45441400 1.0
Rb Rb5 1 0.61103400 0.36863100 0.95441400 1.0
Rb Rb6 1 0.63136900 0.61103400 0.20441400 1.0
Rb Rb7 1 0.36863100 0.38896600 0.70441400 1.0
Rb Rb8 1 0.98013700 0.46700700 0.83431400 1.0
Rb Rb9 1 0.01986300 0.53299300 0.33431400 1.0
Rb Rb10 1 0.46700700 0.01986300 0.58431400 1.0
Rb Rb11 1 0.53299300 0.98013700 0.08431400 1.0
Rb Rb12 1 0.47845200 0.77586000 0.82617600 1.0
Rb Rb13 1 0.52154800 0.22414000 0.32617600 1.0
Rb Rb14 1 0.77586000 0.52154800 0.57617600 1.0
Rb Rb15 1 0.22414000 0.47845200 0.07617600 1.0
Li Li16 1 0.87128400 0.71867200 0.02002400 1.0
Li Li17 1 0.12871600 0.28132800 0.52002400 1.0
Li Li18 1 0.71867200 0.12871600 0.77002400 1.0
Li Li19 1 0.28132800 0.87128400 0.27002400 1.0
S S20 1 0.12764900 0.54072100 0.95290100 1.0
S S21 1 0.87235100 0.45927900 0.45290100 1.0
S S22 1 0.54072100 0.87235100 0.70290100 1.0
S S23 1 0.45927900 0.12764900 0.20290100 1.0
S S24 1 0.11994000 0.59460300 0.20677100 1.0
S S25 1 0.88006000 0.40539700 0.70677100 1.0
S S26 1 0.59460300 0.88006000 0.95677100 1.0
S S27 1 0.40539700 0.11994000 0.45677100 1.0
S S28 1 0.99352800 0.96105400 0.83574200 1.0
S S29 1 0.00647200 0.03894600 0.33574200 1.0
S S30 1 0.96105400 0.00647200 0.58574200 1.0
S S31 1 0.03894600 0.99352800 0.08574200 1.0
S S32 1 0.70021700 0.45776700 0.08460800 1.0
S S33 1 0.29978300 0.54223300 0.58460800 1.0
S S34 1 0.45776700 0.29978300 0.83460800 1.0
S S35 1 0.54223300 0.70021700 0.33460800 1.0
O O36 1 0.25218900 0.42801300 0.97507900 1.0
O O37 1 0.74781100 0.57198700 0.47507900 1.0
O O38 1 0.42801300 0.74781100 0.72507900 1.0
O O39 1 0.57198700 0.25218900 0.22507900 1.0
O O40 1 0.20465900 0.61674200 0.91210300 1.0
O O41 1 0.79534100 0.38325800 0.41210300 1.0
O O42 1 0.61674200 0.79534100 0.66210300 1.0
O O43 1 0.38325800 0.20465900 0.16210300 1.0
O O44 1 0.07631300 0.67883600 0.98384700 1.0
O O45 1 0.92368700 0.32116400 0.48384700 1.0
O O46 1 0.67883600 0.92368700 0.73384700 1.0
O O47 1 0.32116400 0.07631300 0.23384700 1.0
O O48 1 0.97738400 0.44076900 0.93805500 1.0
O O49 1 0.02261600 0.55923100 0.43805500 1.0
O O50 1 0.44076900 0.02261600 0.68805500 1.0
O O51 1 0.55923100 0.97738400 0.18805500 1.0
O O52 1 0.25447200 0.65480600 0.23743200 1.0
O O53 1 0.74552800 0.34519400 0.73743200 1.0
O O54 1 0.65480600 0.74552800 0.98743200 1.0
O O55 1 0.34519400 0.25447200 0.48743200 1.0
O O56 1 0.02111200 0.74006400 0.18829900 1.0
O O57 1 0.97888800 0.25993600 0.68829900 1.0
O O58 1 0.74006400 0.97888800 0.93829900 1.0
O O59 1 0.25993600 0.02111200 0.43829900 1.0
O O60 1 0.99778600 0.48336900 0.23095300 1.0
O O61 1 0.00221400 0.51663100 0.73095300 1.0
O O62 1 0.48336900 0.00221400 0.98095300 1.0
O O63 1 0.51663100 0.99778600 0.48095300 1.0
O O64 1 0.19896700 0.50272200 0.16953300 1.0
O O65 1 0.80103300 0.49727800 0.66953300 1.0
O O66 1 0.50272200 0.80103300 0.91953300 1.0
O O67 1 0.49727800 0.19896700 0.41953300 1.0
O O68 1 0.11147200 0.83667300 0.81502900 1.0
O O69 1 0.88852800 0.16332700 0.31502900 1.0
O O70 1 0.83667300 0.88852800 0.56502900 1.0
O O71 1 0.16332700 0.11147200 0.06502900 1.0
O O72 1 0.84674400 0.86451700 0.85445600 1.0
O O73 1 0.15325600 0.13548300 0.35445600 1.0
O O74 1 0.86451700 0.15325600 0.60445600 1.0
O O75 1 0.13548300 0.84674400 0.10445600 1.0
O O76 1 0.07780600 0.05348500 0.87231000 1.0
O O77 1 0.92219400 0.94651500 0.37231000 1.0
O O78 1 0.05348500 0.92219400 0.62231000 1.0
O O79 1 0.94651500 0.07780600 0.12231000 1.0
O O80 1 0.93452000 0.08592400 0.80199700 1.0
O O81 1 0.06548000 0.91407600 0.30199700 1.0
O O82 1 0.08592400 0.06548000 0.55199700 1.0
O O83 1 0.91407600 0.93452000 0.05199700 1.0
O O84 1 0.59814200 0.60816600 0.09917400 1.0
O O85 1 0.40185800 0.39183400 0.59917400 1.0
O O86 1 0.60816600 0.40185800 0.84917400 1.0
O O87 1 0.39183400 0.59814200 0.34917400 1.0
O O88 1 0.84510900 0.51117200 0.05603000 1.0
O O89 1 0.15489100 0.48882800 0.55603000 1.0
O O90 1 0.51117200 0.15489100 0.80603000 1.0
O O91 1 0.48882800 0.84510900 0.30603000 1.0
O O92 1 0.76722000 0.37794900 0.12596400 1.0
O O93 1 0.23278000 0.62205100 0.62596400 1.0
O O94 1 0.37794900 0.23278000 0.87596400 1.0
O O95 1 0.62205100 0.76722000 0.37596400 1.0
O O96 1 0.59109900 0.33702100 0.06017400 1.0
O O97 1 0.40890100 0.66297900 0.56017400 1.0
O O98 1 0.33702100 0.40890100 0.81017400 1.0
O O99 1 0.66297900 0.59109900 0.31017400 1.0
