Li2Cu2(SO4)3
高熵材料 HEAMP-ID: mp-851105 · 空间群: Pbca (#61)
基础信息
化学式
Li2Cu2(SO4)3
MP-ID
mp-851105
元素数
4
位点数
152
密度
3.1475
g/cm³
体积
1,811.29
ų
晶胞参数 a
8.6465
Å
晶胞参数 b
8.6809
Å
晶胞参数 c
24.1315
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pbca
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-1.76534
eV/atom
能量/原子
-6.17608
eV/atom
凸包距离
0.0393
eV/atom
未修正能量
-5.7422
eV/atom
体积/原子
11.92
ų
c/a 比
2.7909
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
16.0021
μB
磁有序
FM
磁性位点数
16
磁化强度/体积
0.008830
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 · 0.632
元素家族
Metalloid-Nonmetal
溶质分数
0.368
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
1.0556
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.7765
J/mol·K
Ω 参数
0.2331
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
39.859%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8327
越小混合越稳定
VEC
4.737
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-10.792
kJ/mol 且负值为放热混合
熵归一化
0.7615
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-851105
参考引用
The crystal structure and related material properties of Li2Cu2(SO4)3 were obtained from the Materials Project database (MP-ID: mp-851105, 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_Li2Cu2(SO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64649600
_cell_length_b 8.68090300
_cell_length_c 24.13149000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Cu2(SO4)3
_chemical_formula_sum 'Li16 Cu16 S24 O96'
_cell_volume 1811.29499318
_cell_formula_units_Z 8
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
Li Li0 1 0.03756200 0.62353200 0.29093100 1.0
Li Li1 1 0.03756200 0.87646800 0.79093100 1.0
Li Li2 1 0.14650200 0.93114200 0.00816900 1.0
Li Li3 1 0.14650200 0.56885800 0.50816900 1.0
Li Li4 1 0.35349800 0.06885800 0.50816900 1.0
Li Li5 1 0.35349800 0.43114200 0.00816900 1.0
Li Li6 1 0.46243800 0.12353200 0.29093100 1.0
Li Li7 1 0.46243800 0.37646800 0.79093100 1.0
Li Li8 1 0.53756200 0.62353200 0.20906900 1.0
Li Li9 1 0.53756200 0.87646800 0.70906900 1.0
Li Li10 1 0.64650200 0.56885800 0.99183100 1.0
Li Li11 1 0.64650200 0.93114200 0.49183100 1.0
Li Li12 1 0.85349800 0.43114200 0.49183100 1.0
Li Li13 1 0.85349800 0.06885800 0.99183100 1.0
Li Li14 1 0.96243800 0.12353200 0.20906900 1.0
Li Li15 1 0.96243800 0.37646800 0.70906900 1.0
Cu Cu16 1 0.00626500 0.40160400 0.06567400 1.0
Cu Cu17 1 0.00626500 0.09839600 0.56567400 1.0
Cu Cu18 1 0.99763000 0.79716900 0.17940400 1.0
Cu Cu19 1 0.99763000 0.70283100 0.67940400 1.0
Cu Cu20 1 0.50237000 0.29716900 0.17940400 1.0
Cu Cu21 1 0.50237000 0.20283100 0.67940400 1.0
Cu Cu22 1 0.49373500 0.59839600 0.56567400 1.0
Cu Cu23 1 0.49373500 0.90160400 0.06567400 1.0
Cu Cu24 1 0.50626500 0.40160400 0.43432600 1.0
Cu Cu25 1 0.50626500 0.09839600 0.93432600 1.0
Cu Cu26 1 0.49763000 0.70283100 0.82059600 1.0
Cu Cu27 1 0.49763000 0.79716900 0.32059600 1.0
Cu Cu28 1 0.00237000 0.29716900 0.32059600 1.0
Cu Cu29 1 0.00237000 0.20283100 0.82059600 1.0
Cu Cu30 1 0.99373500 0.90160400 0.43432600 1.0
Cu Cu31 1 0.99373500 0.59839600 0.93432600 1.0
S S32 1 0.14245500 0.94792800 0.29791100 1.0
S S33 1 0.14245500 0.55207200 0.79791100 1.0
S S34 1 0.14773900 0.25288100 0.44454000 1.0
S S35 1 0.14773900 0.24711900 0.94454000 1.0
S S36 1 0.19579700 0.09414900 0.11574600 1.0
S S37 1 0.19579700 0.40585100 0.61574600 1.0
S S38 1 0.30420300 0.59414900 0.11574600 1.0
S S39 1 0.30420300 0.90585100 0.61574600 1.0
S S40 1 0.35226100 0.75288100 0.44454000 1.0
S S41 1 0.35226100 0.74711900 0.94454000 1.0
S S42 1 0.35754500 0.44792800 0.29791100 1.0
S S43 1 0.35754500 0.05207200 0.79791100 1.0
S S44 1 0.64245500 0.55207200 0.70208900 1.0
S S45 1 0.64245500 0.94792800 0.20208900 1.0
S S46 1 0.64773900 0.25288100 0.05546000 1.0
S S47 1 0.64773900 0.24711900 0.55546000 1.0
S S48 1 0.69579700 0.09414900 0.38425400 1.0
S S49 1 0.69579700 0.40585100 0.88425400 1.0
S S50 1 0.80420300 0.59414900 0.38425400 1.0
S S51 1 0.80420300 0.90585100 0.88425400 1.0
S S52 1 0.85226100 0.75288100 0.05546000 1.0
S S53 1 0.85226100 0.74711900 0.55546000 1.0
S S54 1 0.85754500 0.44792800 0.20208900 1.0
S S55 1 0.85754500 0.05207200 0.70208900 1.0
O O56 1 0.06196000 0.38882600 0.46401200 1.0
O O57 1 0.06196000 0.11117400 0.96401200 1.0
O O58 1 0.07997500 0.09837800 0.27775300 1.0
O O59 1 0.07997500 0.40162200 0.77775300 1.0
O O60 1 0.08479100 0.10585900 0.47105200 1.0
O O61 1 0.08479100 0.39414100 0.97105200 1.0
O O62 1 0.08558400 0.90798000 0.35326800 1.0
O O63 1 0.08558400 0.59202000 0.85326800 1.0
O O64 1 0.09309400 0.18932800 0.08025300 1.0
O O65 1 0.09309400 0.31067200 0.58025300 1.0
O O66 1 0.09074400 0.82285000 0.25897800 1.0
O O67 1 0.09074400 0.67715000 0.75897800 1.0
O O68 1 0.09659300 0.00855600 0.15643000 1.0
O O69 1 0.09659300 0.49144400 0.65643000 1.0
O O70 1 0.13959400 0.23581700 0.38371100 1.0
O O71 1 0.13959400 0.26418300 0.88371100 1.0
O O72 1 0.18556800 0.45794500 0.29582700 1.0
O O73 1 0.18556800 0.04205500 0.79582700 1.0
O O74 1 0.19028000 0.68383200 0.14670100 1.0
O O75 1 0.19028000 0.81616800 0.64670100 1.0
O O76 1 0.18729500 0.76368300 0.46302200 1.0
O O77 1 0.18729500 0.73631700 0.96302200 1.0
O O78 1 0.22786400 0.01743900 0.57623400 1.0
O O79 1 0.22786400 0.48256100 0.07623400 1.0
O O80 1 0.27213600 0.98256100 0.07623400 1.0
O O81 1 0.27213600 0.51743900 0.57623400 1.0
O O82 1 0.31270500 0.23631700 0.96302200 1.0
O O83 1 0.31270500 0.26368300 0.46302200 1.0
O O84 1 0.30972000 0.18383200 0.14670100 1.0
O O85 1 0.30972000 0.31616800 0.64670100 1.0
O O86 1 0.31443200 0.95794500 0.29582700 1.0
O O87 1 0.31443200 0.54205500 0.79582700 1.0
O O88 1 0.36040600 0.73581700 0.38371100 1.0
O O89 1 0.36040600 0.76418300 0.88371100 1.0
O O90 1 0.40340700 0.99144400 0.65643000 1.0
O O91 1 0.40340700 0.50855600 0.15643000 1.0
O O92 1 0.40925600 0.32285000 0.25897800 1.0
O O93 1 0.40925600 0.17715000 0.75897800 1.0
O O94 1 0.40690600 0.68932800 0.08025300 1.0
O O95 1 0.40690600 0.81067200 0.58025300 1.0
O O96 1 0.41441600 0.09202000 0.85326800 1.0
O O97 1 0.41441600 0.40798000 0.35326800 1.0
O O98 1 0.41520900 0.89414100 0.97105200 1.0
O O99 1 0.41520900 0.60585900 0.47105200 1.0
O O100 1 0.42002500 0.59837800 0.27775300 1.0
O O101 1 0.42002500 0.90162200 0.77775300 1.0
O O102 1 0.43804000 0.61117400 0.96401200 1.0
O O103 1 0.43804000 0.88882600 0.46401200 1.0
O O104 1 0.56196000 0.38882600 0.03598800 1.0
O O105 1 0.56196000 0.11117400 0.53598800 1.0
O O106 1 0.57997500 0.09837800 0.22224700 1.0
O O107 1 0.57997500 0.40162200 0.72224700 1.0
O O108 1 0.58479100 0.10585900 0.02894800 1.0
O O109 1 0.58479100 0.39414100 0.52894800 1.0
O O110 1 0.58558400 0.59202000 0.64673200 1.0
O O111 1 0.58558400 0.90798000 0.14673200 1.0
O O112 1 0.59309400 0.18932800 0.41974700 1.0
O O113 1 0.59309400 0.31067200 0.91974700 1.0
O O114 1 0.59074400 0.82285000 0.24102200 1.0
O O115 1 0.59074400 0.67715000 0.74102200 1.0
O O116 1 0.59659300 0.00855600 0.34357000 1.0
O O117 1 0.59659300 0.49144400 0.84357000 1.0
O O118 1 0.63959400 0.23581700 0.11628900 1.0
O O119 1 0.63959400 0.26418300 0.61628900 1.0
O O120 1 0.68556800 0.45794500 0.20417300 1.0
O O121 1 0.68556800 0.04205500 0.70417300 1.0
O O122 1 0.69028000 0.68383200 0.35329900 1.0
O O123 1 0.69028000 0.81616800 0.85329900 1.0
O O124 1 0.68729500 0.76368300 0.03697800 1.0
O O125 1 0.68729500 0.73631700 0.53697800 1.0
O O126 1 0.72786400 0.48256100 0.42376600 1.0
O O127 1 0.72786400 0.01743900 0.92376600 1.0
O O128 1 0.77213600 0.98256100 0.42376600 1.0
O O129 1 0.77213600 0.51743900 0.92376600 1.0
O O130 1 0.81270500 0.26368300 0.03697800 1.0
O O131 1 0.81270500 0.23631700 0.53697800 1.0
O O132 1 0.80972000 0.18383200 0.35329900 1.0
O O133 1 0.80972000 0.31616800 0.85329900 1.0
O O134 1 0.81443200 0.54205500 0.70417300 1.0
O O135 1 0.81443200 0.95794500 0.20417300 1.0
O O136 1 0.86040600 0.73581700 0.11628900 1.0
O O137 1 0.86040600 0.76418300 0.61628900 1.0
O O138 1 0.90340700 0.50855600 0.34357000 1.0
O O139 1 0.90340700 0.99144400 0.84357000 1.0
O O140 1 0.90925600 0.32285000 0.24102200 1.0
O O141 1 0.90925600 0.17715000 0.74102200 1.0
O O142 1 0.90690600 0.68932800 0.41974700 1.0
O O143 1 0.90690600 0.81067200 0.91974700 1.0
O O144 1 0.91441600 0.40798000 0.14673200 1.0
O O145 1 0.91441600 0.09202000 0.64673200 1.0
O O146 1 0.91520900 0.60585900 0.02894800 1.0
O O147 1 0.91520900 0.89414100 0.52894800 1.0
O O148 1 0.92002500 0.59837800 0.22224700 1.0
O O149 1 0.92002500 0.90162200 0.72224700 1.0
O O150 1 0.93804000 0.61117400 0.53598800 1.0
O O151 1 0.93804000 0.88882600 0.03598800 1.0
