Li7Sc9Fe(SiO3)20
高熵材料 HEAMP-ID: mp-760050 · 空间群: C2 (#5)
基础信息
化学式
Li7Sc9Fe(SiO3)20
MP-ID
mp-760050
元素数
5
位点数
97
密度
2.9415
g/cm³
体积
1,146.40
ų
晶胞参数 a
11.1784
Å
晶胞参数 b
11.1784
Å
晶胞参数 c
12.9008
Å
α 角
75.29
°
β 角
75.29
°
γ 角
47.76
°
空间群
C2
点群
2
晶体系统
Monoclinic
Bravais 格子
mC
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 |
|---|---|---|---|
| 13.60 | 6.5099 | 28.8 | (1,0,-1) |
| 18.94 | 4.6857 | 1.2 | (1,1,-2) |
| 19.43 | 4.5694 | 29.5 | (2,1,2) |
| 19.62 | 4.5249 | 35.3 | (1,-1,0) |
| 24.71 | 3.6030 | 39.4 | (3,2,0) |
| 26.40 | 3.3766 | 11.5 | (3,1,1) |
| 27.40 | 3.2550 | 4.4 | (2,0,-2) |
| 28.81 | 3.0992 | 100.0 | (2,0,3) |
| 29.61 | 3.0172 | 1.4 | (1,0,4) |
| 30.27 | 2.9529 | 60.1 | (2,1,-3) |
| 31.15 | 2.8715 | 10.2 | (2,-1,-1) |
| 33.87 | 2.6469 | 4.2 | (3,3,4) |
| 34.21 | 2.6209 | 9.9 | (3,0,2) |
| 34.74 | 2.5827 | 3.0 | (4,3,3) |
| 35.39 | 2.5362 | 29.5 | (4,4,2) |
| 36.20 | 2.4815 | 20.8 | (4,2,-1) |
| 39.44 | 2.2847 | 1.8 | (4,2,4) |
| 41.12 | 2.1951 | 15.7 | (2,-1,4) |
| 41.19 | 2.1916 | 13.7 | (5,4,1) |
| 41.54 | 2.1738 | 6.3 | (1,-1,5) |
| 42.51 | 2.1267 | 7.2 | (2,2,6) |
| 43.81 | 2.0662 | 6.5 | (4,0,1) |
| 44.47 | 2.0374 | 1.3 | (3,-1,-2) |
| 45.11 | 2.0097 | 1.1 | (5,2,3) |
能量属性
形成能/原子
-3.22546
eV/atom
能量/原子
-8.21731
eV/atom
凸包距离
0.0456
eV/atom
未修正能量
-7.7691
eV/atom
体积/原子
11.82
ų
c/a 比
1.1541
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
5.5109
μB
磁有序
FM
磁性位点数
1
磁化强度/体积
0.004810
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 · 0.619
元素家族
Metalloid-Nonmetal
溶质分数
0.381
间隙分数
0.206
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0802
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.9804
J/mol·K
Ω 参数
1.0986
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
43.402%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9259
越小混合越稳定
VEC
3.732
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-4.917
kJ/mol 且负值为放热混合
熵归一化
0.6711
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-760050
参考引用
The crystal structure and related material properties of Li7Sc9Fe(SiO3)20 were obtained from the Materials Project database (MP-ID: mp-760050, 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_Li7Sc9Fe(SiO3)20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.17835305
_cell_length_b 11.17835305
_cell_length_c 12.90077026
_cell_angle_alpha 75.28565241
_cell_angle_beta 75.28565241
_cell_angle_gamma 47.75604242
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li7Sc9Fe(SiO3)20
_chemical_formula_sum 'Li7 Sc9 Fe1 Si20 O60'
_cell_volume 1146.39962782
_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
Li Li0 1 0.69929300 0.10108100 0.89995800 1.0
Li Li1 1 0.09947300 0.50098400 0.79924000 1.0
Li Li2 1 0.49973300 0.89903900 0.69954600 1.0
Li Li3 1 0.30347600 0.69652400 0.50000000 1.0
Li Li4 1 0.10096100 0.50026700 0.30045400 1.0
Li Li5 1 0.49901600 0.90052700 0.20076000 1.0
Li Li6 1 0.89891900 0.30070700 0.10004200 1.0
Sc Sc7 1 0.06316300 0.74242700 0.90038700 1.0
Sc Sc8 1 0.74636400 0.85469700 0.79935000 1.0
Sc Sc9 1 0.85812500 0.53791400 0.69791100 1.0
Sc Sc10 1 0.55016700 0.64684900 0.59936900 1.0
Sc Sc11 1 0.35315100 0.44983300 0.40063100 1.0
Sc Sc12 1 0.46208600 0.14187500 0.30208900 1.0
Sc Sc13 1 0.14530300 0.25363600 0.20065000 1.0
Sc Sc14 1 0.25757300 0.93683700 0.09961300 1.0
Sc Sc15 1 0.94769300 0.05230700 0.00000000 1.0
Fe Fe16 1 0.65888200 0.34111800 0.50000000 1.0
Si Si17 1 0.59966100 0.67228400 0.93155600 1.0
Si Si18 1 0.12946000 0.20060000 0.86717900 1.0
Si Si19 1 0.40039200 0.46926400 0.73233600 1.0
Si Si20 1 0.66907400 0.40077100 0.83431400 1.0
Si Si21 1 0.19624300 0.93400900 0.76371600 1.0
Si Si22 1 0.47718200 0.19816900 0.63215100 1.0
Si Si23 1 0.00087900 0.72783400 0.56594000 1.0
Si Si24 1 0.92454800 0.00451100 0.66443800 1.0
Si Si25 1 0.20305800 0.27160700 0.53035800 1.0
Si Si26 1 0.72839300 0.79694200 0.46964200 1.0
Si Si27 1 0.27216600 0.99912100 0.43406000 1.0
Si Si28 1 0.80183100 0.52281800 0.36784900 1.0
Si Si29 1 0.06599100 0.80375700 0.23628400 1.0
Si Si30 1 0.99548900 0.07545200 0.33556200 1.0
Si Si31 1 0.53073600 0.59960800 0.26766400 1.0
Si Si32 1 0.79940000 0.87054000 0.13282100 1.0
Si Si33 1 0.32771600 0.40033900 0.06844400 1.0
Si Si34 1 0.59922900 0.33092600 0.16568600 1.0
Si Si35 1 0.87431800 0.59773900 0.03163400 1.0
Si Si36 1 0.40226100 0.12568200 0.96836600 1.0
O O37 1 0.59206000 0.99327400 0.92191800 1.0
O O38 1 0.93052100 0.66007100 0.91439100 1.0
O O39 1 0.28703700 0.17773200 0.87955900 1.0
O O40 1 0.86882200 0.94310100 0.78277300 1.0
O O41 1 0.21081800 0.60656700 0.77643100 1.0
O O42 1 0.62515000 0.51215100 0.92313000 1.0
O O43 1 0.99623200 0.39036800 0.82129400 1.0
O O44 1 0.66219200 0.72742800 0.81376700 1.0
O O45 1 0.42229300 0.31035400 0.72491000 1.0
O O46 1 0.12814700 0.88383300 0.87973900 1.0
O O47 1 0.80329800 0.21104900 0.87989800 1.0
O O48 1 0.18179700 0.08611300 0.77753500 1.0
O O49 1 0.94111300 0.67086000 0.68423400 1.0
O O50 1 0.60783700 0.00768900 0.67754800 1.0
O O51 1 0.51381800 0.42031500 0.82112400 1.0
O O52 1 0.97896600 0.88566800 0.57733600 1.0
O O53 1 0.38534800 0.79669600 0.71749500 1.0
O O54 1 0.71959600 0.46882100 0.71854000 1.0
O O55 1 0.31972900 0.22253600 0.61699200 1.0
O O56 1 0.19143800 0.59614900 0.52016900 1.0
O O57 1 0.52591800 0.27055700 0.51743900 1.0
O O58 1 0.08137700 0.98326800 0.67513500 1.0
O O59 1 0.67181600 0.73652300 0.58762100 1.0
O O60 1 0.01635500 0.41489200 0.57400200 1.0
O O61 1 0.88846100 0.77114400 0.47858100 1.0
O O62 1 0.77975400 0.19231000 0.62006900 1.0
O O63 1 0.46244600 0.52428600 0.61420000 1.0
O O64 1 0.22885600 0.11153900 0.52141900 1.0
O O65 1 0.58510800 0.98364500 0.42599800 1.0
O O66 1 0.26347700 0.32818400 0.41237900 1.0
O O67 1 0.72944300 0.47408200 0.48256100 1.0
O O68 1 0.40385100 0.80856200 0.47983100 1.0
O O69 1 0.77746400 0.68027100 0.38300800 1.0
O O70 1 0.53117900 0.28040400 0.28146000 1.0
O O71 1 0.20330400 0.61465200 0.28250500 1.0
O O72 1 0.11433200 0.02103400 0.42266400 1.0
O O73 1 0.99231100 0.39216300 0.32245200 1.0
O O74 1 0.32914000 0.05888700 0.31576600 1.0
O O75 1 0.47571400 0.53755400 0.38580000 1.0
O O76 1 0.91388700 0.81820300 0.22246500 1.0
O O77 1 0.80769000 0.22024600 0.37993100 1.0
O O78 1 0.68964600 0.57770700 0.27509000 1.0
O O79 1 0.27257200 0.33780800 0.18623300 1.0
O O80 1 0.60963200 0.00376800 0.17870600 1.0
O O81 1 0.01673200 0.91862300 0.32486500 1.0
O O82 1 0.48784900 0.37485000 0.07687000 1.0
O O83 1 0.39343300 0.78918200 0.22356900 1.0
O O84 1 0.05689900 0.13117800 0.21722700 1.0
O O85 1 0.82226800 0.71296300 0.12044100 1.0
O O86 1 0.18295900 0.58661800 0.02535500 1.0
O O87 1 0.57968500 0.48618200 0.17887600 1.0
O O88 1 0.85977100 0.92854200 0.01561800 1.0
O O89 1 0.33992900 0.06947900 0.08560900 1.0
O O90 1 0.00672600 0.40794000 0.07808200 1.0
O O91 1 0.37920500 0.28390100 0.98010800 1.0
O O92 1 0.78895100 0.19670200 0.12010200 1.0
O O93 1 0.11616700 0.87185300 0.12026100 1.0
O O94 1 0.71609900 0.62079500 0.01989200 1.0
O O95 1 0.07145800 0.14022900 0.98438200 1.0
O O96 1 0.41338200 0.81704100 0.97464500 1.0
