基础信息
化学式
Sc22Fe7S40
MP-ID
mp-685224
元素数
3
位点数
69
密度
3.0974
g/cm³
体积
1,427.43
ų
晶胞参数 a
7.4232
Å
晶胞参数 b
7.3880
Å
晶胞参数 c
36.4909
Å
α 角
60.18
°
β 角
60.27
°
γ 角
60.71
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
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 |
|---|---|---|---|
| 2.96 | 29.8443 | 3.5 | (0,0,1) |
| 5.92 | 14.9222 | 3.6 | (0,0,2) |
| 11.86 | 7.4611 | 3.3 | (0,0,4) |
| 13.81 | 6.4138 | 3.0 | (1,0,1) |
| 13.88 | 6.3800 | 5.5 | (0,1,1) |
| 14.02 | 6.3170 | 4.9 | (1,1,4) |
| 14.51 | 6.1026 | 17.3 | (1,0,0) |
| 14.60 | 6.0682 | 24.3 | (0,1,0) |
| 14.77 | 5.9991 | 12.2 | (1,1,5) |
| 14.84 | 5.9689 | 7.4 | (0,0,5) |
| 15.76 | 5.6218 | 3.4 | (1,0,-1) |
| 15.85 | 5.5909 | 4.5 | (0,1,-1) |
| 16.04 | 5.5251 | 5.7 | (1,1,6) |
| 16.96 | 5.2277 | 17.3 | (1,0,5) |
| 16.96 | 5.2265 | 11.4 | (1,1,0) |
| 16.98 | 5.2226 | 21.6 | (0,1,5) |
| 17.83 | 4.9741 | 3.0 | (0,0,6) |
| 23.78 | 3.7422 | 1.9 | (1,-1,0) |
| 23.98 | 3.7110 | 1.6 | (2,1,5) |
| 24.09 | 3.6937 | 16.2 | (1,2,5) |
| 24.18 | 3.6814 | 19.6 | (0,1,-5) |
| 24.39 | 3.6490 | 10.8 | (1,1,10) |
| 25.83 | 3.4486 | 1.3 | (1,1,-4) |
| 25.93 | 3.4363 | 1.1 | (0,1,9) |
能量属性
形成能/原子
-1.74489
eV/atom
能量/原子
-7.02171
eV/atom
凸包距离
0.1736
eV/atom
未修正能量
-6.7301
eV/atom
体积/原子
20.69
ų
c/a 比
4.9158
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
25.8750
μB
磁有序
FM
磁性位点数
7
磁化强度/体积
0.018130
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
S · 0.580
元素家族
Metalloid-Nonmetal
溶质分数
0.420
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
0.9127
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.5879
J/mol·K
Ω 参数
0.0873
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
21.561%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.5615
越小混合越稳定
VEC
5.246
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-85.802
kJ/mol 且负值为放热混合
熵归一化
0.8307
固溶体倾向
0
相趋势
AM
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-685224
参考引用
The crystal structure and related material properties of Sc22Fe7S40 were obtained from the Materials Project database (MP-ID: mp-685224, 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_Sc22Fe7S40
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42321035
_cell_length_b 7.38799114
_cell_length_c 36.49084769
_cell_angle_alpha 60.18373820
_cell_angle_beta 60.27265847
_cell_angle_gamma 60.70523146
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc22Fe7S40
_chemical_formula_sum 'Sc22 Fe7 S40'
_cell_volume 1427.42523627
_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
Sc Sc0 1 0.45846335 0.02494044 0.99684350 1.0
Sc Sc1 1 0.50375098 0.01432680 0.09748029 1.0
Sc Sc2 1 0.46263208 0.01111386 0.20266693 1.0
Sc Sc3 1 0.50459330 0.49388848 0.09770285 1.0
Sc Sc4 1 0.50302138 0.49225209 0.20222791 1.0
Sc Sc5 1 0.50311529 0.01188215 0.29905515 1.0
Sc Sc6 1 0.45175767 0.01709002 0.40673041 1.0
Sc Sc7 1 0.00976155 0.49813259 0.09824786 1.0
Sc Sc8 1 0.50282554 0.49130659 0.29917258 1.0
Sc Sc9 1 0.50964828 0.47959984 0.40467291 1.0
Sc Sc10 1 0.99731699 0.46089648 0.60455318 1.0
Sc Sc11 1 0.00314190 0.50171261 0.70006884 1.0
Sc Sc12 1 0.50718042 0.48890172 0.49676609 1.0
Sc Sc13 1 0.00500446 0.49679091 0.30063334 1.0
Sc Sc14 1 0.49679105 0.50060611 0.60288199 1.0
Sc Sc15 1 -0.00126088 0.45989509 0.80448221 1.0
Sc Sc16 1 0.46749299 0.00168867 0.80314839 1.0
Sc Sc17 1 0.00611872 0.50062433 0.90137757 1.0
Sc Sc18 1 0.46702072 0.99673032 0.60436333 1.0
Sc Sc19 1 0.00895136 0.49925465 0.49672707 1.0
Sc Sc20 1 0.49738810 0.49974570 0.80225419 1.0
Sc Sc21 1 0.50400292 0.49951770 0.99945187 1.0
Fe Fe22 1 0.91170422 0.86549860 0.17203862 1.0
Fe Fe23 1 0.91386043 0.85401057 0.37450552 1.0
Fe Fe24 1 0.49400070 0.49707428 0.69748021 1.0
Fe Fe25 1 0.91211883 0.90604497 0.56914138 1.0
Fe Fe26 1 0.48352834 0.48933013 0.90050484 1.0
Fe Fe27 1 0.91661908 0.90852436 0.76986394 1.0
Fe Fe28 1 0.92747954 0.85674845 0.97049209 1.0
S S29 1 0.25033593 0.25354368 0.05047603 1.0
S S30 1 0.24851516 0.74300784 0.05033746 1.0
S S31 1 0.24720779 0.25585094 0.14849785 1.0
S S32 1 0.73329931 0.25667620 0.05058993 1.0
S S33 1 0.24728868 0.25617524 0.25090686 1.0
S S34 1 0.28338386 0.73920276 0.14767166 1.0
S S35 1 0.24760505 0.74030547 0.25117587 1.0
S S36 1 0.74596343 0.75367380 0.04950125 1.0
S S37 1 0.24796751 0.25481564 0.34876981 1.0
S S38 1 0.74250471 0.24764594 0.15081043 1.0
S S39 1 0.73541563 0.25695815 0.25053618 1.0
S S40 1 0.74154548 0.75575061 0.15091919 1.0
S S41 1 0.24155385 0.26424817 0.45008099 1.0
S S42 1 0.28479671 0.74238668 0.34692689 1.0
S S43 1 0.74197612 0.75526818 0.24951499 1.0
S S44 1 0.24555180 0.74458290 0.45070725 1.0
S S45 1 0.74452554 0.24530500 0.35064479 1.0
S S46 1 0.24565482 0.25106593 0.55017627 1.0
S S47 1 0.74313752 0.75691162 0.35017377 1.0
S S48 1 0.73525207 0.26678430 0.45027205 1.0
S S49 1 0.24869288 0.25279155 0.65129306 1.0
S S50 1 0.26554671 0.72245521 0.55146703 1.0
S S51 1 0.24820995 0.73992637 0.65274694 1.0
S S52 1 0.73322829 0.27003008 0.55045619 1.0
S S53 1 0.73772887 0.76167504 0.44924402 1.0
S S54 1 0.25146224 0.25565311 0.74870199 1.0
S S55 1 0.72137471 0.26648492 0.65422189 1.0
S S56 1 0.75544053 0.74968274 0.55270842 1.0
S S57 1 0.25038012 0.25333265 0.85063576 1.0
S S58 1 0.27405927 0.71625280 0.74810675 1.0
S S59 1 0.75673088 0.74972761 0.64730970 1.0
S S60 1 0.25313936 0.26921421 0.94606810 1.0
S S61 1 0.25051935 0.74116859 0.85139402 1.0
S S62 1 0.72830927 0.27377914 0.74807954 1.0
S S63 1 0.75788298 0.74944030 0.75201566 1.0
S S64 1 0.71934286 0.27169366 0.85403692 1.0
S S65 1 0.29284268 0.72361606 0.94410175 1.0
S S66 1 0.74502772 0.24653699 0.94983561 1.0
S S67 1 0.75957193 0.74857761 0.84649633 1.0
S S68 1 0.74399914 0.75467381 0.95185574 1.0
