Li2Cu2(Si2O5)3
高熵材料 HEAMP-ID: mp-757870 · 空间群: Cmce (#64)
基础信息
化学式
Li2Cu2(Si2O5)3
MP-ID
mp-757870
元素数
4
位点数
100
密度
2.8908
g/cm³
体积
1,262.53
ų
晶胞参数 a
11.2207
Å
晶胞参数 b
11.2207
Å
晶胞参数 c
10.1860
Å
α 角
90.00
°
β 角
90.00
°
γ 角
100.12
°
空间群
Cmce
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oC
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=1.5406 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.28 | 8.5960 | 83.6 | (1,-1,0) |
| 12.29 | 7.1981 | 100.0 | (1,1,0) |
| 13.47 | 6.5671 | 6.1 | (1,-1,1) |
| 16.05 | 5.5187 | 71.5 | (2,0,0) |
| 17.41 | 5.0889 | 27.4 | (0,0,2) |
| 18.27 | 4.8514 | 72.6 | (2,0,1) |
| 19.19 | 4.6214 | 5.8 | (1,0,2) |
| 20.26 | 4.3791 | 19.7 | (1,-1,2) |
| 20.65 | 4.2980 | 13.5 | (2,-2,0) |
| 21.37 | 4.1553 | 3.6 | (1,1,2) |
| 22.44 | 3.9594 | 9.7 | (2,-2,1) |
| 23.76 | 3.7411 | 33.4 | (2,0,2) |
| 24.10 | 3.6902 | 10.3 | (3,-1,0) |
| 24.17 | 3.6788 | 19.8 | (2,-1,2) |
| 24.72 | 3.5990 | 21.1 | (2,2,0) |
| 25.66 | 3.4692 | 30.4 | (3,-1,1) |
| 26.83 | 3.3198 | 30.7 | (3,1,0) |
| 27.14 | 3.2836 | 8.3 | (2,-2,2) |
| 27.48 | 3.2429 | 36.1 | (1,0,3) |
| 28.06 | 3.1772 | 36.5 | (3,-2,1) |
| 28.25 | 3.1561 | 57.9 | (3,1,1) |
| 28.26 | 3.1557 | 1.3 | (1,-1,3) |
| 29.88 | 2.9874 | 60.1 | (3,-1,2) |
| 29.95 | 2.9815 | 2.3 | (3,0,2) |
能量属性
形成能/原子
-2.68676
eV/atom
能量/原子
-7.43826
eV/atom
凸包距离
0.1208
eV/atom
未修正能量
-7.0261
eV/atom
体积/原子
12.63
ų
c/a 比
0.9078
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
8.0003
μB
磁有序
FM
磁性位点数
8
磁化强度/体积
0.006340
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 · 0.600
元素家族
Metalloid-Nonmetal
溶质分数
0.400
间隙分数
0.240
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0531
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.7556
J/mol·K
Ω 参数
1.7034
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
38.795%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8761
越小混合越稳定
VEC
4.320
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-2.995
kJ/mol 且负值为放热混合
熵归一化
0.7597
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-757870
参考引用
The crystal structure and related material properties of Li2Cu2(Si2O5)3 were obtained from the Materials Project database (MP-ID: mp-757870, 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(Si2O5)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.22073612
_cell_length_b 11.22073612
_cell_length_c 10.18600100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 100.11588313
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Cu2(Si2O5)3
_chemical_formula_sum 'Li8 Cu8 Si24 O60'
_cell_volume 1262.53106752
_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
Li Li0 1 0.49618900 0.00381100 0.25000000 1.0
Li Li1 1 0.00381100 0.49618900 0.75000000 1.0
Li Li2 1 0.59713300 0.40286700 0.74296900 1.0
Li Li3 1 0.90286700 0.09713300 0.24296900 1.0
Li Li4 1 0.40286700 0.59713300 0.25703100 1.0
Li Li5 1 0.09713300 0.90286700 0.75703100 1.0
Li Li6 1 0.99618900 0.50381100 0.25000000 1.0
Li Li7 1 0.50381100 0.99618900 0.75000000 1.0
Cu Cu8 1 0.24767500 0.24767500 0.00000000 1.0
Cu Cu9 1 0.15786500 0.34213500 0.25000000 1.0
Cu Cu10 1 0.34213500 0.15786500 0.75000000 1.0
Cu Cu11 1 0.25232500 0.25232500 0.50000000 1.0
Cu Cu12 1 0.74767500 0.74767500 0.50000000 1.0
Cu Cu13 1 0.84213500 0.65786500 0.75000000 1.0
Cu Cu14 1 0.65786500 0.84213500 0.25000000 1.0
Cu Cu15 1 0.75232500 0.75232500 0.00000000 1.0
Si Si16 1 0.18106300 0.04192800 0.18707300 1.0
Si Si17 1 0.04192800 0.18106300 0.81292700 1.0
Si Si18 1 0.57979500 0.19471200 0.54396900 1.0
Si Si19 1 0.19471200 0.57979500 0.45603100 1.0
Si Si20 1 0.07979500 0.69471200 0.95603100 1.0
Si Si21 1 0.69471200 0.07979500 0.04396900 1.0
Si Si22 1 0.31893700 0.45807200 0.68707300 1.0
Si Si23 1 0.45807200 0.31893700 0.31292700 1.0
Si Si24 1 0.76073700 0.01759900 0.51573300 1.0
Si Si25 1 0.51759900 0.26073700 0.01573300 1.0
Si Si26 1 0.01759900 0.76073700 0.48426700 1.0
Si Si27 1 0.26073700 0.51759900 0.98426700 1.0
Si Si28 1 0.98240100 0.23926300 0.51573300 1.0
Si Si29 1 0.73926300 0.48240100 0.01573300 1.0
Si Si30 1 0.23926300 0.98240100 0.48426700 1.0
Si Si31 1 0.48240100 0.73926300 0.98426700 1.0
Si Si32 1 0.68106300 0.54192800 0.31292700 1.0
Si Si33 1 0.54192800 0.68106300 0.68707300 1.0
Si Si34 1 0.92020500 0.30528800 0.04396900 1.0
Si Si35 1 0.42020500 0.80528800 0.45603100 1.0
Si Si36 1 0.80528800 0.42020500 0.54396900 1.0
Si Si37 1 0.30528800 0.92020500 0.95603100 1.0
Si Si38 1 0.95807200 0.81893700 0.18707300 1.0
Si Si39 1 0.81893700 0.95807200 0.81292700 1.0
O O40 1 0.24476700 0.02312800 0.32877400 1.0
O O41 1 0.02312800 0.24476700 0.67122600 1.0
O O42 1 0.15471400 0.17588700 0.15534900 1.0
O O43 1 0.17588700 0.15471400 0.84465100 1.0
O O44 1 0.09347800 0.23624100 0.41693700 1.0
O O45 1 0.23624100 0.09347800 0.58306300 1.0
O O46 1 0.26375900 0.40652200 0.08306300 1.0
O O47 1 0.40652200 0.26375900 0.91693700 1.0
O O48 1 0.34528600 0.32411300 0.65534900 1.0
O O49 1 0.32411300 0.34528600 0.34465100 1.0
O O50 1 0.65676300 0.01254400 0.18036500 1.0
O O51 1 0.01254400 0.65676300 0.81963500 1.0
O O52 1 0.15676300 0.51254400 0.31963500 1.0
O O53 1 0.51254400 0.15676300 0.68036500 1.0
O O54 1 0.22262300 0.49450900 0.57931300 1.0
O O55 1 0.99450900 0.72262300 0.07931300 1.0
O O56 1 0.72262300 0.99450900 0.92068700 1.0
O O57 1 0.49450900 0.22262300 0.42068700 1.0
O O58 1 0.14370300 0.58342700 0.01065100 1.0
O O59 1 0.64370300 0.08342700 0.48934900 1.0
O O60 1 0.08342700 0.64370300 0.51065100 1.0
O O61 1 0.58342700 0.14370300 0.98934900 1.0
O O62 1 0.47687200 0.25523300 0.17122600 1.0
O O63 1 0.25523300 0.47687200 0.82877400 1.0
O O64 1 0.61816300 0.38183700 0.98238600 1.0
O O65 1 0.95092000 0.04908000 0.81813900 1.0
O O66 1 0.88183700 0.11816300 0.48238600 1.0
O O67 1 0.32041100 0.67958900 0.42802200 1.0
O O68 1 0.04908000 0.95092000 0.18186100 1.0
O O69 1 0.17958900 0.82041100 0.92802200 1.0
O O70 1 0.45092000 0.54908000 0.68186100 1.0
O O71 1 0.11816300 0.88183700 0.51761400 1.0
O O72 1 0.38183700 0.61816300 0.01761400 1.0
O O73 1 0.82041100 0.17958900 0.07197800 1.0
O O74 1 0.54908000 0.45092000 0.31813900 1.0
O O75 1 0.67958900 0.32041100 0.57197800 1.0
O O76 1 0.74476700 0.52312800 0.17122600 1.0
O O77 1 0.52312800 0.74476700 0.82877400 1.0
O O78 1 0.85629700 0.41657300 0.98934900 1.0
O O79 1 0.41657300 0.85629700 0.01065100 1.0
O O80 1 0.35629700 0.91657300 0.51065100 1.0
O O81 1 0.91657300 0.35629700 0.48934900 1.0
O O82 1 0.00549100 0.27737700 0.92068700 1.0
O O83 1 0.77737700 0.50549100 0.42068700 1.0
O O84 1 0.50549100 0.77737700 0.57931300 1.0
O O85 1 0.27737700 0.00549100 0.07931300 1.0
O O86 1 0.98745600 0.34323700 0.18036500 1.0
O O87 1 0.48745600 0.84323700 0.31963500 1.0
O O88 1 0.34323700 0.98745600 0.81963500 1.0
O O89 1 0.84323700 0.48745600 0.68036500 1.0
O O90 1 0.65471400 0.67588700 0.34465100 1.0
O O91 1 0.67588700 0.65471400 0.65534900 1.0
O O92 1 0.59347800 0.73624100 0.08306300 1.0
O O93 1 0.73624100 0.59347800 0.91693700 1.0
O O94 1 0.76375900 0.90652200 0.41693700 1.0
O O95 1 0.90652200 0.76375800 0.58306300 1.0
O O96 1 0.82411300 0.84528600 0.15534900 1.0
O O97 1 0.84528600 0.82411300 0.84465100 1.0
O O98 1 0.97687200 0.75523300 0.32877400 1.0
O O99 1 0.75523300 0.97687200 0.67122600 1.0
