ScC3(N3F2)3
高熵材料 HEAMP-ID: mp-1196731 · 空间群: Pa-3 (#205)
基础信息
化学式
ScC3(N3F2)3
MP-ID
mp-1196731
元素数
4
位点数
152
密度
1.8646
g/cm³
体积
2,287.28
ų
晶胞参数 a
13.1757
Å
晶胞参数 b
13.1757
Å
晶胞参数 c
13.1757
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pa-3
点群
m-3
晶体系统
Cubic
Bravais 格子
cP
稳定性
No
堆积分数
0.5236
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 |
|---|---|---|---|
| 13.44 | 6.5878 | 100.0 | (2,0,0) |
| 16.48 | 5.3790 | 1.5 | (2,1,1) |
| 19.05 | 4.6583 | 5.0 | (2,2,0) |
| 20.22 | 4.3919 | 37.2 | (2,2,1) |
| 23.39 | 3.8035 | 52.0 | (2,2,2) |
| 25.29 | 3.5214 | 13.6 | (3,2,1) |
| 27.07 | 3.2939 | 19.3 | (4,0,0) |
| 27.92 | 3.1956 | 15.5 | (4,1,0) |
| 28.75 | 3.1055 | 15.7 | (4,1,1) |
| 30.34 | 2.9462 | 3.3 | (4,2,0) |
| 31.11 | 2.8752 | 15.1 | (4,2,1) |
| 31.86 | 2.8091 | 4.5 | (3,3,2) |
| 33.31 | 2.6895 | 7.8 | (4,2,2) |
| 34.02 | 2.6351 | 1.3 | (5,0,0) |
| 34.72 | 2.5840 | 7.0 | (5,1,0) |
| 35.40 | 2.5357 | 5.0 | (5,1,1) |
| 36.73 | 2.4467 | 4.4 | (5,2,0) |
| 37.38 | 2.4055 | 11.4 | (5,2,1) |
| 38.66 | 2.3292 | 1.5 | (4,4,0) |
| 39.28 | 2.2936 | 2.3 | (5,2,2) |
| 40.50 | 2.2271 | 1.0 | (5,3,1) |
| 41.10 | 2.1960 | 3.3 | (4,4,2) |
| 41.70 | 2.1661 | 2.6 | (6,1,0) |
| 42.28 | 2.1374 | 32.8 | (5,3,2) |
能量属性
形成能/原子
0.58269
eV/atom
能量/原子
-5.76244
eV/atom
凸包距离
1.9174
eV/atom
未修正能量
-5.6165
eV/atom
体积/原子
15.05
ų
c/a 比
1.0000
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
No
总磁矩
0.8488
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000370
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
N · 0.474
元素家族
Metalloid-Nonmetal
溶质分数
0.526
间隙分数
0.632
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.1644
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.6805
J/mol·K
Ω 参数
0.4177
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
33.661%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6696
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
-17.289
kJ/mol 且负值为放热混合
熵归一化
0.8399
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-1196731
参考引用
The crystal structure and related material properties of ScC3(N3F2)3 were obtained from the Materials Project database (MP-ID: mp-1196731, 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_ScC3(N3F2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.17568100
_cell_length_b 13.17568100
_cell_length_c 13.17568100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScC3(N3F2)3
_chemical_formula_sum 'Sc8 C24 N72 F48'
_cell_volume 2287.27937792
_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
Sc Sc0 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc2 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc3 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc4 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc6 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc7 1 0.50000000 0.50000000 0.00000000 1.0
C C8 1 0.73837800 0.04100500 0.21424300 1.0
C C9 1 0.26162200 0.54100500 0.28575700 1.0
C C10 1 0.76162200 0.95899500 0.71424300 1.0
C C11 1 0.23837800 0.45899500 0.78575700 1.0
C C12 1 0.21424300 0.73837800 0.04100500 1.0
C C13 1 0.28575700 0.26162200 0.54100500 1.0
C C14 1 0.71424300 0.76162200 0.95899500 1.0
C C15 1 0.78575700 0.23837800 0.45899500 1.0
C C16 1 0.04100500 0.21424300 0.73837800 1.0
C C17 1 0.54100500 0.28575700 0.26162200 1.0
C C18 1 0.95899500 0.71424300 0.76162200 1.0
C C19 1 0.45899500 0.78575700 0.23837800 1.0
C C20 1 0.26162200 0.95899500 0.78575700 1.0
C C21 1 0.73837800 0.45899500 0.71424300 1.0
C C22 1 0.23837800 0.04100500 0.28575700 1.0
C C23 1 0.76162200 0.54100500 0.21424300 1.0
C C24 1 0.78575700 0.26162200 0.95899500 1.0
C C25 1 0.71424300 0.73837800 0.45899500 1.0
C C26 1 0.28575700 0.23837800 0.04100500 1.0
C C27 1 0.21424300 0.76162200 0.54100500 1.0
C C28 1 0.95899500 0.78575700 0.26162200 1.0
C C29 1 0.45899500 0.71424300 0.73837800 1.0
C C30 1 0.04100500 0.28575700 0.23837800 1.0
C C31 1 0.54100500 0.21424300 0.76162200 1.0
N N32 1 0.75851200 0.03679300 0.11186800 1.0
N N33 1 0.24148800 0.53679300 0.38813200 1.0
N N34 1 0.74148800 0.96320700 0.61186800 1.0
N N35 1 0.25851200 0.46320700 0.88813200 1.0
N N36 1 0.11186800 0.75851200 0.03679300 1.0
N N37 1 0.38813200 0.24148800 0.53679300 1.0
N N38 1 0.61186800 0.74148800 0.96320700 1.0
N N39 1 0.88813200 0.25851200 0.46320700 1.0
N N40 1 0.03679300 0.11186800 0.75851200 1.0
N N41 1 0.53679300 0.38813200 0.24148800 1.0
N N42 1 0.96320700 0.61186800 0.74148800 1.0
N N43 1 0.46320700 0.88813200 0.25851200 1.0
N N44 1 0.24148800 0.96320700 0.88813200 1.0
N N45 1 0.75851200 0.46320700 0.61186800 1.0
N N46 1 0.25851200 0.03679300 0.38813200 1.0
N N47 1 0.74148800 0.53679300 0.11186800 1.0
N N48 1 0.88813200 0.24148800 0.96320700 1.0
N N49 1 0.61186800 0.75851200 0.46320700 1.0
N N50 1 0.38813200 0.25851200 0.03679300 1.0
N N51 1 0.11186800 0.74148800 0.53679300 1.0
N N52 1 0.96320700 0.88813200 0.24148800 1.0
N N53 1 0.46320700 0.61186800 0.75851200 1.0
N N54 1 0.03679300 0.38813200 0.25851200 1.0
N N55 1 0.53679300 0.11186800 0.74148800 1.0
N N56 1 0.82086100 0.06757900 0.26729400 1.0
N N57 1 0.17913900 0.56757900 0.23270600 1.0
N N58 1 0.67913900 0.93242100 0.76729400 1.0
N N59 1 0.32086100 0.43242100 0.73270600 1.0
N N60 1 0.26729400 0.82086100 0.06757900 1.0
N N61 1 0.23270600 0.17913900 0.56757900 1.0
N N62 1 0.76729400 0.67913900 0.93242100 1.0
N N63 1 0.73270600 0.32086100 0.43242100 1.0
N N64 1 0.06757900 0.26729400 0.82086100 1.0
N N65 1 0.56757900 0.23270600 0.17913900 1.0
N N66 1 0.93242100 0.76729400 0.67913900 1.0
N N67 1 0.43242100 0.73270600 0.32086100 1.0
N N68 1 0.17913900 0.93242100 0.73270600 1.0
N N69 1 0.82086100 0.43242100 0.76729400 1.0
N N70 1 0.32086100 0.06757900 0.23270600 1.0
N N71 1 0.67913900 0.56757900 0.26729400 1.0
N N72 1 0.73270600 0.17913900 0.93242100 1.0
N N73 1 0.76729400 0.82086100 0.43242100 1.0
N N74 1 0.23270600 0.32086100 0.06757900 1.0
N N75 1 0.26729400 0.67913900 0.56757900 1.0
N N76 1 0.93242100 0.73270600 0.17913900 1.0
N N77 1 0.43242100 0.76729400 0.82086100 1.0
N N78 1 0.06757900 0.23270600 0.32086100 1.0
N N79 1 0.56757900 0.26729400 0.67913900 1.0
N N80 1 0.64479800 0.02186800 0.25243700 1.0
N N81 1 0.35520200 0.52186800 0.24756300 1.0
N N82 1 0.85520200 0.97813200 0.75243700 1.0
N N83 1 0.14479800 0.47813200 0.74756300 1.0
N N84 1 0.25243700 0.64479800 0.02186800 1.0
N N85 1 0.24756300 0.35520200 0.52186800 1.0
N N86 1 0.75243700 0.85520200 0.97813200 1.0
N N87 1 0.74756300 0.14479800 0.47813200 1.0
N N88 1 0.02186800 0.25243700 0.64479800 1.0
N N89 1 0.52186800 0.24756300 0.35520200 1.0
N N90 1 0.97813200 0.75243700 0.85520200 1.0
N N91 1 0.47813200 0.74756300 0.14479800 1.0
N N92 1 0.35520200 0.97813200 0.74756300 1.0
N N93 1 0.64479800 0.47813200 0.75243700 1.0
N N94 1 0.14479800 0.02186800 0.24756300 1.0
N N95 1 0.85520200 0.52186800 0.25243700 1.0
N N96 1 0.74756300 0.35520200 0.97813200 1.0
N N97 1 0.75243700 0.64479800 0.47813200 1.0
N N98 1 0.24756300 0.14479800 0.02186800 1.0
N N99 1 0.25243700 0.85520200 0.52186800 1.0
N N100 1 0.97813200 0.74756300 0.35520200 1.0
N N101 1 0.47813200 0.75243700 0.64479800 1.0
N N102 1 0.02186800 0.24756300 0.14479800 1.0
N N103 1 0.52186800 0.25243700 0.85520200 1.0
F F104 1 0.87589300 0.05922600 0.92448300 1.0
F F105 1 0.12410700 0.55922600 0.57551700 1.0
F F106 1 0.62410700 0.94077400 0.42448300 1.0
F F107 1 0.37589300 0.44077400 0.07551700 1.0
F F108 1 0.92448300 0.87589300 0.05922600 1.0
F F109 1 0.57551700 0.12410700 0.55922600 1.0
F F110 1 0.42448300 0.62410700 0.94077400 1.0
F F111 1 0.07551700 0.37589300 0.44077400 1.0
F F112 1 0.05922600 0.92448300 0.87589300 1.0
F F113 1 0.55922600 0.57551700 0.12410700 1.0
F F114 1 0.94077400 0.42448300 0.62410700 1.0
F F115 1 0.44077400 0.07551700 0.37589300 1.0
F F116 1 0.12410700 0.94077400 0.07551700 1.0
F F117 1 0.87589300 0.44077400 0.42448300 1.0
F F118 1 0.37589300 0.05922600 0.57551700 1.0
F F119 1 0.62410700 0.55922600 0.92448300 1.0
F F120 1 0.07551700 0.12410700 0.94077400 1.0
F F121 1 0.42448300 0.87589300 0.44077400 1.0
F F122 1 0.57551700 0.37589300 0.05922600 1.0
F F123 1 0.92448300 0.62410700 0.55922600 1.0
F F124 1 0.94077400 0.07551700 0.12410700 1.0
F F125 1 0.44077400 0.42448300 0.87589300 1.0
F F126 1 0.05922600 0.57551700 0.37589300 1.0
F F127 1 0.55922600 0.92448300 0.62410700 1.0
F F128 1 0.47022400 0.94143500 0.14139900 1.0
F F129 1 0.52977600 0.44143500 0.35860100 1.0
F F130 1 0.02977600 0.05856500 0.64139900 1.0
F F131 1 0.97022400 0.55856500 0.85860100 1.0
F F132 1 0.14139900 0.47022400 0.94143500 1.0
F F133 1 0.35860100 0.52977600 0.44143500 1.0
F F134 1 0.64139900 0.02977600 0.05856500 1.0
F F135 1 0.85860100 0.97022400 0.55856500 1.0
F F136 1 0.94143500 0.14139900 0.47022400 1.0
F F137 1 0.44143500 0.35860100 0.52977600 1.0
F F138 1 0.05856500 0.64139900 0.02977600 1.0
F F139 1 0.55856500 0.85860100 0.97022400 1.0
F F140 1 0.52977600 0.05856500 0.85860100 1.0
F F141 1 0.47022400 0.55856500 0.64139900 1.0
F F142 1 0.97022400 0.94143500 0.35860100 1.0
F F143 1 0.02977600 0.44143500 0.14139900 1.0
F F144 1 0.85860100 0.52977600 0.05856500 1.0
F F145 1 0.64139900 0.47022400 0.55856500 1.0
F F146 1 0.35860100 0.97022400 0.94143500 1.0
F F147 1 0.14139900 0.02977600 0.44143500 1.0
F F148 1 0.05856500 0.85860100 0.52977600 1.0
F F149 1 0.55856500 0.64139900 0.47022400 1.0
F F150 1 0.94143500 0.35860100 0.97022400 1.0
F F151 1 0.44143500 0.14139900 0.02977600 1.0
