In3Bi7(Pb2S9)2
高熵材料 HEAMP-ID: mp-651005 · 空间群: P2_1/m (#11)
基础信息
化学式
In3Bi7(Pb2S9)2
MP-ID
mp-651005
元素数
4
位点数
64
密度
6.6147
g/cm³
体积
1,613.32
ų
晶胞参数 a
4.0349
Å
晶胞参数 b
19.0342
Å
晶胞参数 c
21.1507
Å
α 角
83.31
°
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 |
|---|---|---|---|
| 4.67 | 18.9044 | 13.9 | (0,1,0) |
| 5.91 | 14.9450 | 14.4 | (0,1,1) |
| 9.80 | 9.0223 | 1.2 | (0,2,1) |
| 14.05 | 6.3015 | 1.6 | (0,3,0) |
| 16.88 | 5.2516 | 4.1 | (0,0,4) |
| 17.80 | 4.9817 | 2.3 | (0,3,3) |
| 19.68 | 4.5112 | 3.4 | (0,4,2) |
| 20.28 | 4.3791 | 1.7 | (0,2,-4) |
| 21.15 | 4.2013 | 18.2 | (0,0,5) |
| 22.20 | 4.0036 | 5.0 | (0,1,-5) |
| 22.53 | 3.9460 | 9.7 | (1,1,0) |
| 23.03 | 3.8612 | 6.9 | (1,1,-1) |
| 23.28 | 3.8212 | 1.9 | (0,3,-4) |
| 23.42 | 3.7991 | 1.0 | (0,5,1) |
| 23.53 | 3.7809 | 2.9 | (0,5,0) |
| 23.82 | 3.7363 | 1.9 | (0,4,4) |
| 23.91 | 3.7213 | 69.3 | (0,4,-3) |
| 24.16 | 3.6833 | 30.1 | (1,2,1) |
| 24.29 | 3.6647 | 5.2 | (1,1,-2) |
| 24.55 | 3.6260 | 2.8 | (1,2,-1) |
| 25.08 | 3.5504 | 17.0 | (1,2,2) |
| 25.33 | 3.5167 | 74.0 | (0,1,6) |
| 25.43 | 3.5019 | 100.0 | (0,5,3) |
| 25.44 | 3.5011 | 2.2 | (0,0,6) |
能量属性
形成能/原子
-0.68186
eV/atom
能量/原子
-4.58284
eV/atom
凸包距离
0.0324
eV/atom
未修正能量
-4.2999
eV/atom
体积/原子
25.21
ų
c/a 比
5.2420
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
0.1995
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 · 0.563
元素家族
Metalloid-Nonmetal
溶质分数
0.438
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
1.1380
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.4609
J/mol·K
Ω 参数
0.0895
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
24.094%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.2900
越小混合越稳定
VEC
5.250
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-47.862
kJ/mol 且负值为放热混合
熵归一化
0.8209
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-651005
参考引用
The crystal structure and related material properties of In3Bi7(Pb2S9)2 were obtained from the Materials Project database (MP-ID: mp-651005, 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_In3Bi7(Pb2S9)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03488900
_cell_length_b 19.03414800
_cell_length_c 21.15074324
_cell_angle_alpha 83.30540272
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3Bi7(Pb2S9)2
_chemical_formula_sum 'In6 Bi14 Pb8 S36'
_cell_volume 1613.31567058
_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
In In0 1 0.25000000 0.37282100 0.72009500 1.0
In In1 1 0.25000000 0.55208100 0.43374500 1.0
In In2 1 0.75000000 0.28175200 0.86299300 1.0
In In3 1 0.75000000 0.44791900 0.56625500 1.0
In In4 1 0.75000000 0.62717900 0.27990500 1.0
In In5 1 0.25000000 0.71824800 0.13700700 1.0
Bi Bi6 1 0.75000000 0.04313800 0.57881700 1.0
Bi Bi7 1 0.25000000 0.06790500 0.23632100 1.0
Bi Bi8 1 0.25000000 0.04304200 0.91408000 1.0
Bi Bi9 1 0.25000000 0.23258200 0.53772000 1.0
Bi Bi10 1 0.25000000 0.95686200 0.42118300 1.0
Bi Bi11 1 0.25000000 0.40166300 0.00353200 1.0
Bi Bi12 1 0.75000000 0.15433300 0.38907300 1.0
Bi Bi13 1 0.75000000 0.93209500 0.76367900 1.0
Bi Bi14 1 0.75000000 0.26511400 0.20542500 1.0
Bi Bi15 1 0.25000000 0.84566700 0.61092700 1.0
Bi Bi16 1 0.75000000 0.76741800 0.46228000 1.0
Bi Bi17 1 0.25000000 0.73488600 0.79457500 1.0
Bi Bi18 1 0.75000000 0.95695800 0.08592000 1.0
Bi Bi19 1 0.75000000 0.59833700 0.99646800 1.0
Pb Pb20 1 0.25000000 0.37455900 0.35791700 1.0
Pb Pb21 1 0.75000000 0.84525200 0.25590300 1.0
Pb Pb22 1 0.75000000 0.80841900 0.96295100 1.0
Pb Pb23 1 0.25000000 0.48488700 0.18115200 1.0
Pb Pb24 1 0.75000000 0.62544100 0.64208300 1.0
Pb Pb25 1 0.25000000 0.19158100 0.03704900 1.0
Pb Pb26 1 0.25000000 0.15474800 0.74409700 1.0
Pb Pb27 1 0.75000000 0.51511300 0.81884800 1.0
S S28 1 0.75000000 0.64363600 0.40644900 1.0
S S29 1 0.75000000 0.00940200 0.33359500 1.0
S S30 1 0.75000000 0.90464600 0.51767300 1.0
S S31 1 0.25000000 0.82842600 0.38071700 1.0
S S32 1 0.75000000 0.27660900 0.74171000 1.0
S S33 1 0.25000000 0.87899800 0.84518700 1.0
S S34 1 0.25000000 0.72339100 0.25829000 1.0
S S35 1 0.75000000 0.12100200 0.15481300 1.0
S S36 1 0.25000000 0.53630100 0.30693100 1.0
S S37 1 0.25000000 0.19019000 0.87422600 1.0
S S38 1 0.25000000 0.70764600 0.01674600 1.0
S S39 1 0.75000000 0.61413600 0.15720400 1.0
S S40 1 0.75000000 0.78929300 0.69628400 1.0
S S41 1 0.25000000 0.94300600 0.19067300 1.0
S S42 1 0.25000000 0.72562700 0.55562000 1.0
S S43 1 0.75000000 0.29235400 0.98325400 1.0
S S44 1 0.25000000 0.21070700 0.30371600 1.0
S S45 1 0.75000000 0.46369900 0.69306900 1.0
S S46 1 0.75000000 0.17157400 0.61928300 1.0
S S47 1 0.25000000 0.53694900 0.93251600 1.0
S S48 1 0.75000000 0.80981000 0.12577400 1.0
S S49 1 0.25000000 0.54402700 0.55719400 1.0
S S50 1 0.75000000 0.46305100 0.06748400 1.0
S S51 1 0.75000000 0.39160400 0.25447700 1.0
S S52 1 0.75000000 0.45597300 0.44280600 1.0
S S53 1 0.75000000 0.69504400 0.87758700 1.0
S S54 1 0.75000000 0.05699400 0.80932700 1.0
S S55 1 0.25000000 0.30495600 0.12241300 1.0
S S56 1 0.25000000 0.60839600 0.74552300 1.0
S S57 1 0.25000000 0.35636400 0.59355100 1.0
S S58 1 0.25000000 0.38586400 0.84279600 1.0
S S59 1 0.75000000 0.07935200 0.99225100 1.0
S S60 1 0.25000000 0.99059800 0.66640500 1.0
S S61 1 0.75000000 0.27437300 0.44438000 1.0
S S62 1 0.25000000 0.09535400 0.48232700 1.0
S S63 1 0.25000000 0.92064800 0.00774900 1.0
