基础信息
化学式
As5Pb3S10
MP-ID
mp-667418
元素数
3
位点数
72
密度
4.5625
g/cm³
体积
1,917.12
ų
晶胞参数 a
8.4519
Å
晶胞参数 b
8.4144
Å
晶胞参数 c
27.0826
Å
α 角
84.48
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_1
点群
2
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 |
|---|---|---|---|
| 6.56 | 13.4786 | 100.0 | (0,0,2) |
| 10.76 | 8.2254 | 7.4 | (0,1,1) |
| 10.97 | 8.0648 | 7.2 | (1,0,1) |
| 11.36 | 7.7889 | 3.3 | (0,1,-1) |
| 11.89 | 7.4418 | 3.7 | (0,1,2) |
| 12.36 | 7.1605 | 1.7 | (1,0,2) |
| 13.14 | 6.7393 | 3.0 | (0,0,4) |
| 14.39 | 6.1565 | 30.6 | (1,0,3) |
| 14.89 | 5.9492 | 6.5 | (1,1,0) |
| 15.03 | 5.8947 | 5.6 | (1,1,1) |
| 15.47 | 5.7277 | 5.4 | (1,1,-1) |
| 15.87 | 5.5853 | 7.3 | (1,1,2) |
| 16.69 | 5.3103 | 4.0 | (1,1,-2) |
| 16.83 | 5.2693 | 83.3 | (1,0,4) |
| 17.31 | 5.1242 | 2.4 | (1,1,3) |
| 17.67 | 5.0202 | 3.9 | (0,1,-4) |
| 18.70 | 4.7458 | 11.2 | (0,1,5) |
| 19.21 | 4.6192 | 12.4 | (1,1,4) |
| 19.53 | 4.5454 | 26.4 | (1,0,5) |
| 19.76 | 4.4929 | 6.9 | (0,0,6) |
| 20.43 | 4.3472 | 1.8 | (0,1,-5) |
| 20.58 | 4.3162 | 3.7 | (1,1,-4) |
| 21.02 | 4.2259 | 15.5 | (2,0,0) |
| 21.15 | 4.1998 | 13.6 | (0,2,1) |
能量属性
形成能/原子
-0.40623
eV/atom
能量/原子
-4.62081
eV/atom
凸包距离
0.1331
eV/atom
未修正能量
-4.3414
eV/atom
体积/原子
26.63
ų
c/a 比
3.2043
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
1.3735
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000720
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 · 0.556
元素家族
Metalloid-Nonmetal
溶质分数
0.444
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
0.9810
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.1559
J/mol·K
Ω 参数
0.2983
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
21.856%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.1775
越小混合越稳定
VEC
4.833
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-16.916
kJ/mol 且负值为放热混合
熵归一化
0.8929
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-667418
参考引用
The crystal structure and related material properties of As5Pb3S10 were obtained from the Materials Project database (MP-ID: mp-667418, 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_As5Pb3S10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45186000
_cell_length_b 8.41436900
_cell_length_c 27.08260770
_cell_angle_alpha 84.48406990
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural As5Pb3S10
_chemical_formula_sum 'As20 Pb12 S40'
_cell_volume 1917.11718865
_cell_formula_units_Z 4
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
As As0 1 0.15292700 0.18547900 0.59298500 1.0
As As1 1 0.98934400 0.01828700 0.32127000 1.0
As As2 1 0.65360900 0.55381000 0.81910100 1.0
As As3 1 0.17309400 0.88793700 0.18005500 1.0
As As4 1 0.34802800 0.01509000 0.90856000 1.0
As As5 1 0.50732900 0.25078700 0.19198300 1.0
As As6 1 0.48934400 0.98171300 0.67873000 1.0
As As7 1 0.00732900 0.74921300 0.80801700 1.0
As As8 1 0.34623400 0.56489100 0.91168600 1.0
As As9 1 0.65292700 0.81452100 0.40701500 1.0
As As10 1 0.15198100 0.73469000 0.58698800 1.0
As As11 1 0.86229500 0.19993600 0.68058200 1.0
As As12 1 0.67309400 0.11206300 0.81994500 1.0
As As13 1 0.24091000 0.18272400 0.30424300 1.0
As As14 1 0.65198100 0.26531000 0.41301200 1.0
As As15 1 0.84802800 0.98491000 0.09144000 1.0
As As16 1 0.84623400 0.43510900 0.08831400 1.0
As As17 1 0.36229500 0.80006400 0.31941800 1.0
As As18 1 0.74091000 0.81727600 0.69575700 1.0
As As19 1 0.15360900 0.44619000 0.18089900 1.0
Pb Pb20 1 0.05490900 0.24593900 0.83184700 1.0
Pb Pb21 1 0.41526900 0.47736000 0.66520400 1.0
Pb Pb22 1 0.26814700 0.00660600 0.45729200 1.0
Pb Pb23 1 0.55490900 0.75406100 0.16815300 1.0
Pb Pb24 1 0.79601900 0.48145300 0.55075600 1.0
Pb Pb25 1 0.91526900 0.52264000 0.33479600 1.0
Pb Pb26 1 0.23665400 0.24210100 0.04291700 1.0
Pb Pb27 1 0.72133800 0.25462400 0.95467400 1.0
Pb Pb28 1 0.73665400 0.75789900 0.95708300 1.0
Pb Pb29 1 0.29601900 0.51854700 0.44924400 1.0
Pb Pb30 1 0.76814700 0.99339400 0.54270800 1.0
Pb Pb31 1 0.22133800 0.74537600 0.04532600 1.0
S S32 1 0.14173000 0.28835600 0.37079200 1.0
S S33 1 0.19406200 0.77947300 0.93440400 1.0
S S34 1 0.02226500 0.26576500 0.13554600 1.0
S S35 1 0.47575200 0.58253700 0.35771200 1.0
S S36 1 0.90146400 0.84883800 0.26163900 1.0
S S37 1 0.80048000 0.03411900 0.43565800 1.0
S S38 1 0.54082600 0.31204100 0.85606800 1.0
S S39 1 0.52226500 0.73423500 0.86445400 1.0
S S40 1 0.40146400 0.15116200 0.73836100 1.0
S S41 1 0.04082600 0.68795900 0.14393200 1.0
S S42 1 0.01057600 0.23901300 0.52211100 1.0
S S43 1 0.34788600 0.97279200 0.11841400 1.0
S S44 1 0.48495700 0.25007600 0.48045100 1.0
S S45 1 0.17529200 0.07548300 0.75334600 1.0
S S46 1 0.30048000 0.96588100 0.56434200 1.0
S S47 1 0.67529200 0.92451700 0.24665400 1.0
S S48 1 0.62226600 0.20287900 0.63470600 1.0
S S49 1 0.69358200 0.78928400 0.06855800 1.0
S S50 1 0.97575200 0.41746300 0.64228800 1.0
S S51 1 0.99288400 0.49586600 0.01825400 1.0
S S52 1 0.69406200 0.22052700 0.06559600 1.0
S S53 1 0.63084000 0.42465200 0.23914500 1.0
S S54 1 0.84788600 0.02720800 0.88158600 1.0
S S55 1 0.47781900 0.99780500 0.36162700 1.0
S S56 1 0.50786000 0.99599800 0.97710500 1.0
S S57 1 0.35894100 0.66071100 0.74806100 1.0
S S58 1 0.98495700 0.74992400 0.51954900 1.0
S S59 1 0.85894100 0.33928900 0.25193900 1.0
S S60 1 0.97781900 0.00219500 0.63837300 1.0
S S61 1 0.81191100 0.45698700 0.43625400 1.0
S S62 1 0.13084000 0.57534800 0.76085500 1.0
S S63 1 0.00786000 0.00400200 0.02289500 1.0
S S64 1 0.64173000 0.71164400 0.62920800 1.0
S S65 1 0.51057600 0.76098700 0.47788900 1.0
S S66 1 0.49288400 0.50413400 0.98174600 1.0
S S67 1 0.12226600 0.79712100 0.36529400 1.0
S S68 1 0.39052300 0.44056000 0.13586600 1.0
S S69 1 0.19358200 0.21071600 0.93144200 1.0
S S70 1 0.89052300 0.55944000 0.86413400 1.0
S S71 1 0.31191100 0.54301300 0.56374600 1.0
