Li2Fe(Si2O5)3
高熵材料 HEAMP-ID: mp-775303 · 空间群: Cmce (#64)
基础信息
化学式
Li2Fe(Si2O5)3
MP-ID
mp-775303
元素数
4
位点数
96
密度
2.5269
g/cm³
体积
1,257.08
ų
晶胞参数 a
11.2824
Å
晶胞参数 b
11.2824
Å
晶胞参数 c
10.0296
Å
α 角
90.00
°
β 角
90.00
°
γ 角
100.05
°
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=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.23 | 8.6462 | 10.5 | (1,-1,0) |
| 12.21 | 7.2481 | 26.1 | (1,1,0) |
| 13.52 | 6.5487 | 3.1 | (1,-1,1) |
| 15.96 | 5.5546 | 16.4 | (2,0,0) |
| 17.69 | 5.0148 | 5.6 | (0,0,2) |
| 18.26 | 4.8592 | 90.5 | (2,0,1) |
| 19.42 | 4.5707 | 6.1 | (1,0,2) |
| 20.47 | 4.3380 | 100.0 | (1,-1,2) |
| 20.54 | 4.3231 | 52.2 | (2,-2,0) |
| 21.55 | 4.1240 | 44.9 | (1,1,2) |
| 22.39 | 3.9700 | 18.5 | (2,-2,1) |
| 23.91 | 3.7222 | 1.3 | (2,0,2) |
| 24.31 | 3.6608 | 23.0 | (2,-1,2) |
| 24.56 | 3.6241 | 58.1 | (2,2,0) |
| 25.58 | 3.4819 | 40.4 | (3,-1,1) |
| 26.67 | 3.3423 | 9.5 | (3,1,0) |
| 27.24 | 3.2744 | 2.4 | (2,-2,2) |
| 27.87 | 3.2014 | 41.7 | (1,0,3) |
| 27.98 | 3.1894 | 44.2 | (3,-2,1) |
| 28.14 | 3.1709 | 63.0 | (3,1,1) |
| 29.94 | 2.9840 | 14.8 | (3,-1,2) |
| 30.00 | 2.9789 | 2.6 | (3,0,2) |
| 30.43 | 2.9373 | 34.6 | (2,2,2) |
| 31.03 | 2.8821 | 2.0 | (3,-3,0) |
能量属性
形成能/原子
-2.88340
eV/atom
能量/原子
-7.84420
eV/atom
凸包距离
0.0621
eV/atom
未修正能量
-7.3208
eV/atom
体积/原子
13.09
ų
c/a 比
0.8890
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
16.0477
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.012770
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 · 0.625
元素家族
Metalloid-Nonmetal
溶质分数
0.375
间隙分数
0.250
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9798
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.1462
J/mol·K
Ω 参数
1.6448
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
39.006%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8795
越小混合越稳定
VEC
3.917
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-2.819
kJ/mol 且负值为放热混合
熵归一化
0.7068
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-775303
参考引用
The crystal structure and related material properties of Li2Fe(Si2O5)3 were obtained from the Materials Project database (MP-ID: mp-775303, 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_Li2Fe(Si2O5)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.28237579
_cell_length_b 11.28237579
_cell_length_c 10.02960500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 100.05371819
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Fe(Si2O5)3
_chemical_formula_sum 'Li8 Fe4 Si24 O60'
_cell_volume 1257.08434288
_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 0.99446900 0.50553100 0.75000000 1.0
Li Li1 1 0.24732900 0.24732900 0.50000000 1.0
Li Li2 1 0.25267100 0.25267100 0.00000000 1.0
Li Li3 1 0.49446900 0.00553100 0.75000000 1.0
Li Li4 1 0.50553100 0.99446900 0.25000000 1.0
Li Li5 1 0.74732900 0.74732900 0.00000000 1.0
Li Li6 1 0.75267100 0.75267100 0.50000000 1.0
Li Li7 1 0.00553100 0.49446900 0.25000000 1.0
Fe Fe8 1 0.16207600 0.33792400 0.75000000 1.0
Fe Fe9 1 0.33792400 0.16207600 0.25000000 1.0
Fe Fe10 1 0.66207600 0.83792400 0.75000000 1.0
Fe Fe11 1 0.83792400 0.66207600 0.25000000 1.0
Si Si12 1 0.02266300 0.76032100 0.99257000 1.0
Si Si13 1 0.07915300 0.70287200 0.45520500 1.0
Si Si14 1 0.04174100 0.17791500 0.30517000 1.0
Si Si15 1 0.23967900 0.97733700 0.99257000 1.0
Si Si16 1 0.20287200 0.57915300 0.95520500 1.0
Si Si17 1 0.29712800 0.92084700 0.45520500 1.0
Si Si18 1 0.26032100 0.52266300 0.49257000 1.0
Si Si19 1 0.17791500 0.04174100 0.69483000 1.0
Si Si20 1 0.32208500 0.45825900 0.19483000 1.0
Si Si21 1 0.42084700 0.79712800 0.95520500 1.0
Si Si22 1 0.47733700 0.73967900 0.49257000 1.0
Si Si23 1 0.45825900 0.32208500 0.80517000 1.0
Si Si24 1 0.54174100 0.67791500 0.19483000 1.0
Si Si25 1 0.52266300 0.26032100 0.50743000 1.0
Si Si26 1 0.57915300 0.20287200 0.04479500 1.0
Si Si27 1 0.67791500 0.54174100 0.80517000 1.0
Si Si28 1 0.82208500 0.95825900 0.30517000 1.0
Si Si29 1 0.73967900 0.47733700 0.50743000 1.0
Si Si30 1 0.70287200 0.07915300 0.54479500 1.0
Si Si31 1 0.79712800 0.42084700 0.04479500 1.0
Si Si32 1 0.76032100 0.02266300 0.00743000 1.0
Si Si33 1 0.95825900 0.82208500 0.69483000 1.0
Si Si34 1 0.92084700 0.29712800 0.54479500 1.0
Si Si35 1 0.97733700 0.23967900 0.00743000 1.0
O O36 1 0.04889100 0.95110900 0.68985600 1.0
O O37 1 0.00195000 0.65049000 0.32626500 1.0
O O38 1 0.11233300 0.88766700 0.02056300 1.0
O O39 1 0.00369600 0.26964900 0.41847600 1.0
O O40 1 0.09618700 0.64874000 0.01183700 1.0
O O41 1 0.02508600 0.24530100 0.16301200 1.0
O O42 1 0.17734000 0.82266000 0.41808400 1.0
O O43 1 0.14874000 0.59618700 0.51183700 1.0
O O44 1 0.09558200 0.25437800 0.91459500 1.0
O O45 1 0.15049000 0.50195000 0.82626500 1.0
O O46 1 0.16399600 0.17846300 0.66223100 1.0
O O47 1 0.23035100 0.49630400 0.08152400 1.0
O O48 1 0.17846300 0.16399600 0.33776900 1.0
O O49 1 0.34951000 0.99805000 0.32626500 1.0
O O50 1 0.25469900 0.47491400 0.33698800 1.0
O O51 1 0.24562200 0.40441800 0.58540500 1.0
O O52 1 0.35126000 0.90381300 0.01183700 1.0
O O53 1 0.32266000 0.67734000 0.91808400 1.0
O O54 1 0.25437800 0.09558200 0.08540500 1.0
O O55 1 0.24530100 0.02508600 0.83698800 1.0
O O56 1 0.40381300 0.85126000 0.51183700 1.0
O O57 1 0.32153700 0.33600400 0.83776900 1.0
O O58 1 0.26964900 0.00369600 0.58152400 1.0
O O59 1 0.38766700 0.61233300 0.52056300 1.0
O O60 1 0.33600400 0.32153700 0.16223100 1.0
O O61 1 0.49805000 0.84951000 0.82626500 1.0
O O62 1 0.45110900 0.54889100 0.18985600 1.0
O O63 1 0.40441800 0.24562200 0.41459500 1.0
O O64 1 0.50369600 0.76964900 0.08152400 1.0
O O65 1 0.52508600 0.74530100 0.33698800 1.0
O O66 1 0.47491400 0.25469900 0.66301200 1.0
O O67 1 0.49630400 0.23035100 0.91847600 1.0
O O68 1 0.59558200 0.75437800 0.58540500 1.0
O O69 1 0.54889100 0.45110900 0.81014400 1.0
O O70 1 0.50195000 0.15049000 0.17373500 1.0
O O71 1 0.66399600 0.67846300 0.83776900 1.0
O O72 1 0.61233300 0.38766700 0.47943700 1.0
O O73 1 0.73035100 0.99630400 0.41847600 1.0
O O74 1 0.67846300 0.66399600 0.16223100 1.0
O O75 1 0.59618700 0.14874000 0.48816300 1.0
O O76 1 0.75469900 0.97491400 0.16301200 1.0
O O77 1 0.74562200 0.90441800 0.91459500 1.0
O O78 1 0.67734000 0.32266000 0.08191600 1.0
O O79 1 0.64874000 0.09618700 0.98816300 1.0
O O80 1 0.75437800 0.59558200 0.41459500 1.0
O O81 1 0.74530100 0.52508600 0.66301200 1.0
O O82 1 0.65049000 0.00195000 0.67373500 1.0
O O83 1 0.82153700 0.83600400 0.66223100 1.0
O O84 1 0.76964900 0.50369600 0.91847600 1.0
O O85 1 0.83600400 0.82153700 0.33776900 1.0
O O86 1 0.84951000 0.49805000 0.17373500 1.0
O O87 1 0.90441800 0.74562200 0.08540500 1.0
O O88 1 0.85126000 0.40381300 0.48816300 1.0
O O89 1 0.82266000 0.17734000 0.58191600 1.0
O O90 1 0.97491400 0.75469900 0.83698800 1.0
O O91 1 0.90381300 0.35126000 0.98816300 1.0
O O92 1 0.99630400 0.73035100 0.58152400 1.0
O O93 1 0.88766700 0.11233300 0.97943700 1.0
O O94 1 0.99805000 0.34951000 0.67373500 1.0
O O95 1 0.95110900 0.04889100 0.31014400 1.0
