Cu6AgBi12PbS22
高熵材料 HEAMP-ID: mp-651706 · 空间群: P2_1/m (#11)
基础信息
化学式
Cu6AgBi12PbS22
MP-ID
mp-651706
元素数
5
位点数
84
密度
6.5806
g/cm³
体积
1,973.07
ų
晶胞参数 a
3.9941
Å
晶胞参数 b
17.8389
Å
晶胞参数 c
28.7534
Å
α 角
74.38
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_1/m
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
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 |
|---|---|---|---|
| 3.19 | 27.6920 | 8.4 | (0,0,1) |
| 5.27 | 16.7593 | 2.6 | (0,1,1) |
| 6.38 | 13.8460 | 5.2 | (0,0,2) |
| 6.75 | 13.1040 | 1.2 | (0,1,-1) |
| 11.58 | 7.6429 | 2.3 | (0,2,-1) |
| 14.10 | 6.2791 | 24.3 | (0,2,4) |
| 15.86 | 5.5864 | 1.0 | (0,3,3) |
| 16.00 | 5.5384 | 2.3 | (0,0,5) |
| 16.55 | 5.3578 | 1.9 | (0,2,5) |
| 16.63 | 5.3307 | 1.4 | (0,3,-1) |
| 17.24 | 5.1451 | 3.7 | (0,3,4) |
| 18.10 | 4.9001 | 4.4 | (0,1,-5) |
| 18.29 | 4.8509 | 1.5 | (0,3,-2) |
| 18.50 | 4.7963 | 1.6 | (0,2,-4) |
| 19.06 | 4.6566 | 1.8 | (0,3,5) |
| 19.93 | 4.4557 | 5.9 | (0,4,2) |
| 20.05 | 4.4288 | 5.7 | (0,4,1) |
| 20.68 | 4.2951 | 2.9 | (0,4,0) |
| 21.22 | 4.1861 | 1.7 | (0,3,6) |
| 21.24 | 4.1840 | 3.9 | (0,1,-6) |
| 21.30 | 4.1714 | 3.9 | (0,2,-5) |
| 21.65 | 4.1043 | 2.2 | (0,1,7) |
| 21.78 | 4.0812 | 11.3 | (0,4,-1) |
| 22.06 | 4.0289 | 10.9 | (0,2,7) |
能量属性
形成能/原子
-0.54282
eV/atom
能量/原子
-4.56316
eV/atom
凸包距离
0.0253
eV/atom
未修正能量
-4.2997
eV/atom
体积/原子
23.49
ų
c/a 比
7.1989
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
0.2368
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000120
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 · 0.524
元素家族
Metalloid-Nonmetal
溶质分数
0.476
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
1.1526
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.5828
J/mol·K
Ω 参数
0.1596
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
20.658%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.2993
越小混合越稳定
VEC
6.500
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-35.837
kJ/mol 且负值为放热混合
熵归一化
0.7162
固溶体倾向
0
相趋势
AM
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-651706
参考引用
The crystal structure and related material properties of Cu6AgBi12PbS22 were obtained from the Materials Project database (MP-ID: mp-651706, 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_Cu6AgBi12PbS22
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99412500
_cell_length_b 17.83886800
_cell_length_c 28.75339579
_cell_angle_alpha 74.38351049
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu6AgBi12PbS22
_chemical_formula_sum 'Cu12 Ag2 Bi24 Pb2 S44'
_cell_volume 1973.07123625
_cell_formula_units_Z 2
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
Cu Cu0 1 0.25000000 0.87659800 0.69393100 1.0
Cu Cu1 1 0.25000000 0.65790100 0.49426200 1.0
Cu Cu2 1 0.75000000 0.34209900 0.50573800 1.0
Cu Cu3 1 0.25000000 0.83655900 0.51044600 1.0
Cu Cu4 1 0.75000000 0.77914400 0.25186300 1.0
Cu Cu5 1 0.75000000 0.16344100 0.48955400 1.0
Cu Cu6 1 0.25000000 0.69010300 0.06427500 1.0
Cu Cu7 1 0.75000000 0.36787700 0.69561900 1.0
Cu Cu8 1 0.25000000 0.63212300 0.30438100 1.0
Cu Cu9 1 0.75000000 0.12340200 0.30606900 1.0
Cu Cu10 1 0.25000000 0.22085600 0.74813700 1.0
Cu Cu11 1 0.75000000 0.30989700 0.93572500 1.0
Ag Ag12 1 0.75000000 0.41008100 0.00061400 1.0
Ag Ag13 1 0.25000000 0.58991900 0.99938600 1.0
Bi Bi14 1 0.25000000 0.90333200 0.13472300 1.0
Bi Bi15 1 0.75000000 0.89624400 0.00444900 1.0
Bi Bi16 1 0.75000000 0.09666800 0.86527700 1.0
Bi Bi17 1 0.75000000 0.72736200 0.62072000 1.0
Bi Bi18 1 0.25000000 0.10375600 0.99555100 1.0
Bi Bi19 1 0.25000000 0.52023900 0.87488500 1.0
Bi Bi20 1 0.25000000 0.22960400 0.61850200 1.0
Bi Bi21 1 0.25000000 0.88384200 0.81612700 1.0
Bi Bi22 1 0.25000000 0.28066900 0.08341300 1.0
Bi Bi23 1 0.25000000 0.54025900 0.71978200 1.0
Bi Bi24 1 0.25000000 0.29250200 0.22818000 1.0
Bi Bi25 1 0.75000000 0.45974100 0.28021800 1.0
Bi Bi26 1 0.75000000 0.05635600 0.71733500 1.0
Bi Bi27 1 0.75000000 0.51695200 0.42996100 1.0
Bi Bi28 1 0.75000000 0.47976100 0.12511500 1.0
Bi Bi29 1 0.75000000 0.98602100 0.56874800 1.0
Bi Bi30 1 0.25000000 0.01397900 0.43125200 1.0
Bi Bi31 1 0.25000000 0.27263800 0.37928000 1.0
Bi Bi32 1 0.75000000 0.11615800 0.18387300 1.0
Bi Bi33 1 0.75000000 0.71933100 0.91658700 1.0
Bi Bi34 1 0.75000000 0.70749800 0.77182000 1.0
Bi Bi35 1 0.75000000 0.77039600 0.38149800 1.0
Bi Bi36 1 0.25000000 0.94364400 0.28266500 1.0
Bi Bi37 1 0.25000000 0.48304800 0.57003900 1.0
Pb Pb38 1 0.25000000 0.65816500 0.18071300 1.0
Pb Pb39 1 0.75000000 0.34183500 0.81928700 1.0
S S40 1 0.25000000 0.79225900 0.29150800 1.0
S S41 1 0.75000000 0.53746400 0.93922800 1.0
S S42 1 0.25000000 0.07503700 0.64799800 1.0
S S43 1 0.25000000 0.36514300 0.89876000 1.0
S S44 1 0.75000000 0.17754400 0.93381900 1.0
S S45 1 0.75000000 0.90931200 0.50254000 1.0
S S46 1 0.25000000 0.12267900 0.11807400 1.0
S S47 1 0.75000000 0.21743600 0.55815700 1.0
S S48 1 0.25000000 0.12970800 0.26230300 1.0
S S49 1 0.25000000 0.70462800 0.84420500 1.0
S S50 1 0.75000000 0.11032700 0.38545400 1.0
S S51 1 0.75000000 0.92496300 0.35200200 1.0
S S52 1 0.75000000 0.99464500 0.05750000 1.0
S S53 1 0.25000000 0.09068800 0.49746000 1.0
S S54 1 0.25000000 0.70733400 0.70539400 1.0
S S55 1 0.75000000 0.62046600 0.26557900 1.0
S S56 1 0.25000000 0.82245600 0.06618100 1.0
S S57 1 0.25000000 0.88967300 0.61454600 1.0
S S58 1 0.75000000 0.26615000 0.02123800 1.0
S S59 1 0.75000000 0.79666300 0.17145400 1.0
S S60 1 0.25000000 0.03717900 0.79391000 1.0
S S61 1 0.75000000 0.57140600 0.65034900 1.0
S S62 1 0.75000000 0.96282100 0.20609000 1.0
S S63 1 0.75000000 0.29537200 0.15579500 1.0
S S64 1 0.25000000 0.20333700 0.82854600 1.0
S S65 1 0.25000000 0.73385000 0.97876200 1.0
S S66 1 0.75000000 0.29266600 0.29460600 1.0
S S67 1 0.75000000 0.52867200 0.79755200 1.0
S S68 1 0.75000000 0.87029200 0.73769700 1.0
S S69 1 0.25000000 0.61418800 0.38496200 1.0
S S70 1 0.75000000 0.38581200 0.61503800 1.0
S S71 1 0.75000000 0.63485700 0.10124000 1.0
S S72 1 0.25000000 0.46253600 0.06077200 1.0
S S73 1 0.25000000 0.37953400 0.73442100 1.0
S S74 1 0.25000000 0.78256400 0.44184300 1.0
S S75 1 0.75000000 0.87732100 0.88192600 1.0
S S76 1 0.75000000 0.28662300 0.43834500 1.0
S S77 1 0.25000000 0.42859400 0.34965100 1.0
S S78 1 0.25000000 0.41236900 0.50063200 1.0
S S79 1 0.75000000 0.58763100 0.49936800 1.0
S S80 1 0.25000000 0.00535500 0.94250000 1.0
S S81 1 0.25000000 0.47132800 0.20244800 1.0
S S82 1 0.75000000 0.20774100 0.70849200 1.0
S S83 1 0.25000000 0.71337700 0.56165500 1.0
