Sb4S3N6(OF)12
高熵材料 HEAMP-ID: mp-1006611 · 空间群: P1 (#1)
基础信息
化学式
Sb4S3N6(OF)12
MP-ID
mp-1006611
元素数
5
位点数
111
密度
2.6295
g/cm³
体积
2,059.81
ų
晶胞参数 a
7.4945
Å
晶胞参数 b
17.7941
Å
晶胞参数 c
17.7963
Å
α 角
60.23
°
β 角
89.39
°
γ 角
89.18
°
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 |
|---|---|---|---|
| 5.72 | 15.4448 | 1.5 | (0,1,-1,0) |
| 5.74 | 15.3916 | 1.0 | (0,1,-1,1) |
| 9.91 | 8.9284 | 80.4 | (0,1,-1,-1) |
| 9.94 | 8.8976 | 81.5 | (0,1,-1,2) |
| 9.94 | 8.8961 | 85.9 | (0,2,-2,1) |
| 11.46 | 7.7237 | 7.0 | (0,0,0,2) |
| 11.46 | 7.7224 | 5.7 | (0,2,-2,0) |
| 11.50 | 7.6958 | 6.0 | (0,2,-2,2) |
| 11.81 | 7.4936 | 11.8 | (1,0,-1,0) |
| 13.07 | 6.7760 | 2.3 | (1,1,-2,1) |
| 13.08 | 6.7699 | 11.9 | (1,1,-2,0) |
| 13.11 | 6.7527 | 11.3 | (1,0,-1,1) |
| 13.15 | 6.7317 | 1.5 | (1,0,-1,-1) |
| 13.19 | 6.7144 | 1.6 | (1,-1,0,0) |
| 13.22 | 6.6997 | 16.5 | (1,-1,0,-1) |
| 15.16 | 5.8442 | 1.3 | (0,1,-1,-2) |
| 15.16 | 5.8438 | 14.3 | (0,2,-2,-1) |
| 15.20 | 5.8298 | 12.5 | (0,1,-1,3) |
| 15.22 | 5.8208 | 1.8 | (0,2,-2,3) |
| 15.22 | 5.8201 | 14.5 | (0,3,-3,2) |
| 15.35 | 5.7722 | 4.7 | (1,2,-3,1) |
| 15.38 | 5.7619 | 1.1 | (1,1,-2,2) |
| 15.47 | 5.7293 | 2.5 | (1,-1,0,1) |
| 15.54 | 5.7019 | 4.3 | (1,-1,0,-2) |
能量属性
形成能/原子
-0.84486
eV/atom
能量/原子
-5.20455
eV/atom
凸包距离
0.9499
eV/atom
未修正能量
-4.8319
eV/atom
体积/原子
18.56
ų
c/a 比
2.3746
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
54.2385
μB
磁有序
FiM
磁性位点数
18
磁化强度/体积
0.026330
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 · 0.324
元素家族
Metalloid-Nonmetal
溶质分数
0.676
间隙分数
0.162
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.4696
高熵判据（>1.0 视为高熵）
混合熵 ΔS
12.2181
J/mol·K
Ω 参数
0.7530
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
40.786%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6143
越小混合越稳定
VEC
4.757
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-2.833
kJ/mol 且负值为放热混合
熵归一化
0.9131
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-1006611
参考引用
The crystal structure and related material properties of Sb4S3N6(OF)12 were obtained from the Materials Project database (MP-ID: mp-1006611, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Sb4S3N6(OF)12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49446000
_cell_length_b 17.79407651
_cell_length_c 17.79629618
_cell_angle_alpha 60.22951458
_cell_angle_beta 89.39448454
_cell_angle_gamma 89.17837953
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb4S3N6(OF)12
_chemical_formula_sum 'Sb12 S9 N18 O36 F36'
_cell_volume 2059.81277055
_cell_formula_units_Z 3
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
Sb Sb0 1 0.49480700 0.02491700 0.81585600 1.0
Sb Sb1 1 0.49260200 0.15840800 0.02590600 1.0
Sb Sb2 1 0.49513600 0.81598400 0.15865800 1.0
Sb Sb3 1 0.57455200 0.59914500 0.86751300 1.0
Sb Sb4 1 0.58196700 0.52666100 0.60637800 1.0
Sb Sb5 1 0.62265900 0.87459200 0.52919400 1.0
Sb Sb6 1 0.15703800 0.14808400 0.49275400 1.0
Sb Sb7 1 0.11382200 0.36691100 0.14145200 1.0
Sb Sb8 1 0.16028200 0.48664100 0.36751000 1.0
Sb Sb9 1 0.12725400 0.66397700 0.66766800 1.0
Sb Sb10 1 0.60222900 0.33320500 0.33507100 1.0
Sb Sb11 1 0.88467700 0.99825800 0.99951800 1.0
S S12 1 0.26244100 0.15798400 0.86544400 1.0
S S13 1 0.26361600 0.97839200 0.15810400 1.0
S S14 1 0.26431700 0.86504800 0.97792400 1.0
S S15 1 0.86337600 0.49478100 0.78449800 1.0
S S16 1 0.84992100 0.72314000 0.49758800 1.0
S S17 1 0.86181100 0.78873800 0.71287300 1.0
S S18 1 0.87226100 0.30327500 0.49576500 1.0
S S19 1 0.88438000 0.20477500 0.29885100 1.0
S S20 1 0.87218300 0.49071100 0.19840500 1.0
N N21 1 0.78783800 0.27346900 0.77653900 1.0
N N22 1 0.78691700 0.94944200 0.27337800 1.0
N N23 1 0.78773100 0.77682300 0.94908700 1.0
N N24 1 0.10075600 0.44742000 0.60665800 1.0
N N25 1 0.10467400 0.94397100 0.44843800 1.0
N N26 1 0.09654700 0.60683600 0.94586700 1.0
N N27 1 0.31124900 0.39922700 0.84023100 1.0
N N28 1 0.31894400 0.76152600 0.39915700 1.0
N N29 1 0.31062700 0.83878100 0.76148700 1.0
N N30 1 0.97459500 0.07121000 0.72486100 1.0
N N31 1 0.97380100 0.20419300 0.07199400 1.0
N N32 1 0.97739400 0.72395700 0.20430300 1.0
N N33 1 0.42098500 0.30169000 0.60301500 1.0
N N34 1 0.42028700 0.09563700 0.30299100 1.0
N N35 1 0.41973600 0.60155400 0.09596800 1.0
N N36 1 0.62776900 0.06308400 0.58812000 1.0
N N37 1 0.62108800 0.34919100 0.06351400 1.0
N N38 1 0.63063300 0.58794300 0.34939600 1.0
O O39 1 0.25387200 0.23215900 0.78111900 1.0
O O40 1 0.25430500 0.98685200 0.23370600 1.0
O O41 1 0.25463500 0.78145800 0.98634000 1.0
O O42 1 0.10269200 0.13333700 0.92033000 1.0
O O43 1 0.10478000 0.94954600 0.13285000 1.0
O O44 1 0.10308400 0.92038300 0.94930600 1.0
O O45 1 0.31156500 0.07264700 0.86414300 1.0
O O46 1 0.30950600 0.06508500 0.07414900 1.0
O O47 1 0.31093000 0.86248600 0.06473400 1.0
O O48 1 0.42835800 0.16952000 0.91143600 1.0
O O49 1 0.43197600 0.92129300 0.16775900 1.0
O O50 1 0.42949800 0.91134700 0.92049700 1.0
O O51 1 0.96749500 0.57999100 0.76177900 1.0
O O52 1 0.96119900 0.66313100 0.57860200 1.0
O O53 1 0.98716800 0.76583500 0.65792500 1.0
O O54 1 0.82495100 0.49662500 0.70139100 1.0
O O55 1 0.80580300 0.80326800 0.51011800 1.0
O O56 1 0.80540200 0.71049800 0.79137600 1.0
O O57 1 0.96613500 0.41981400 0.84285200 1.0
O O58 1 0.94814000 0.75460200 0.41856900 1.0
O O59 1 0.93445400 0.85646700 0.72276900 1.0
O O60 1 0.69548000 0.50461200 0.82523900 1.0
O O61 1 0.68759200 0.67455100 0.50620200 1.0
O O62 1 0.68776900 0.82176200 0.65433100 1.0
O O63 1 0.77887500 0.29793100 0.56871900 1.0
O O64 1 0.80477100 0.14275000 0.28148400 1.0
O O65 1 0.82359400 0.56454400 0.11842200 1.0
O O66 1 0.90535600 0.21566900 0.50432100 1.0
O O67 1 0.90951600 0.29147900 0.21028400 1.0
O O68 1 0.91215400 0.50363500 0.27130900 1.0
O O69 1 0.75685100 0.35709000 0.41111800 1.0
O O70 1 0.75764800 0.23185700 0.35066300 1.0
O O71 1 0.73053400 0.41974700 0.22485400 1.0
O O72 1 0.04360600 0.35169900 0.47501000 1.0
O O73 1 0.05462000 0.18024500 0.34562600 1.0
O O74 1 0.05137300 0.44706500 0.18661900 1.0
F F75 1 0.58386300 0.13474400 0.73548600 1.0
F F76 1 0.58322900 0.12870400 0.13593700 1.0
F F77 1 0.58727600 0.73540500 0.12827600 1.0
F F78 1 0.33214000 0.01139300 0.74380600 1.0
F F79 1 0.32770800 0.24390500 0.01620400 1.0
F F80 1 0.33069500 0.74491100 0.24444000 1.0
F F81 1 0.68222700 0.96410600 0.79758900 1.0
F F82 1 0.67786500 0.23649100 0.96634300 1.0
F F83 1 0.68090200 0.79668600 0.23698300 1.0
F F84 1 0.47439500 0.68092500 0.89771700 1.0
F F85 1 0.47753800 0.41691300 0.68486600 1.0
F F86 1 0.49039300 0.87842000 0.43765900 1.0
F F87 1 0.72849900 0.54894600 0.96519200 1.0
F F88 1 0.73045700 0.48263100 0.54974300 1.0
F F89 1 0.75098000 0.97815600 0.47589000 1.0
F F90 1 0.39202200 0.51366100 0.91968100 1.0
F F91 1 0.39886100 0.57076500 0.51977500 1.0
F F92 1 0.41249200 0.89796000 0.57303000 1.0
F F93 1 0.25721000 0.15574100 0.58728800 1.0
F F94 1 0.24617300 0.26610100 0.16752100 1.0
F F95 1 0.26061000 0.58003200 0.26338300 1.0
F F96 1 0.02409500 0.04549000 0.55943200 1.0
F F97 1 0.99852200 0.40075100 0.03688100 1.0
F F98 1 0.02247500 0.55934500 0.39640900 1.0
F F99 1 0.34384300 0.08433100 0.47221800 1.0
F F100 1 0.31855100 0.43516900 0.09677800 1.0
F F101 1 0.34861000 0.46874900 0.44655700 1.0
F F102 1 0.27175800 0.66697400 0.75418700 1.0
F F103 1 0.27333600 0.57346800 0.67103300 1.0
F F104 1 0.27845600 0.74653200 0.57983800 1.0
F F105 1 0.46080500 0.25540400 0.43222500 1.0
F F106 1 0.45055700 0.31346700 0.26170100 1.0
F F107 1 0.44743500 0.42690900 0.31804500 1.0
F F108 1 0.69816100 0.03242300 0.89993700 1.0
F F109 1 0.69400600 0.06482200 0.03464600 1.0
F F110 1 0.69915500 0.89899200 0.06542400 1.0
