基础信息
化学式
Ag13Bi15I64
MP-ID
mp-685283
元素数
3
位点数
92
密度
4.9657
g/cm³
体积
4,233.17
ų
晶胞参数 a
9.0342
Å
晶胞参数 b
9.2744
Å
晶胞参数 c
74.7216
Å
α 角
58.01
°
β 角
58.15
°
γ 角
58.11
°
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 |
|---|---|---|---|
| 1.48 | 59.5024 | 100.0 | (0,0,1) |
| 10.41 | 8.5003 | 2.3 | (0,0,7) |
| 11.24 | 7.8698 | 2.6 | (1,1,7) |
| 11.55 | 7.6592 | 1.3 | (0,1,1) |
| 11.60 | 7.6266 | 61.8 | (1,1,8) |
| 11.86 | 7.4631 | 1.6 | (1,0,1) |
| 11.90 | 7.4378 | 14.8 | (0,0,8) |
| 11.99 | 7.3824 | 23.5 | (0,1,0) |
| 12.14 | 7.2927 | 2.7 | (1,1,9) |
| 12.29 | 7.2023 | 31.3 | (1,0,0) |
| 12.88 | 6.8735 | 1.2 | (1,0,-1) |
| 13.05 | 6.7831 | 1.2 | (1,1,1) |
| 13.09 | 6.7612 | 1.6 | (1,0,7) |
| 13.65 | 6.4893 | 4.0 | (0,1,8) |
| 13.86 | 6.3880 | 1.1 | (1,0,8) |
| 14.74 | 6.0083 | 1.3 | (1,0,9) |
| 17.81 | 4.9795 | 1.2 | (1,1,15) |
| 19.67 | 4.5128 | 1.2 | (0,1,-8) |
| 19.69 | 4.5087 | 1.4 | (2,1,8) |
| 21.14 | 4.2030 | 1.2 | (1,0,-9) |
| 21.52 | 4.1303 | 2.5 | (1,2,15) |
| 21.97 | 4.0459 | 1.7 | (2,1,15) |
| 22.24 | 3.9968 | 3.0 | (1,2,16) |
| 22.41 | 3.9668 | 1.9 | (0,0,15) |
能量属性
形成能/原子
-0.54846
eV/atom
能量/原子
-2.64461
eV/atom
凸包距离
0.0836
eV/atom
未修正能量
-2.3810
eV/atom
体积/原子
46.01
ų
c/a 比
8.2710
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
0.6166
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000150
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
I · 0.696
元素家族
Metalloid-Nonmetal
溶质分数
0.304
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
0.8247
高熵判据（>1.0 视为高熵）
混合熵 ΔS
6.8564
J/mol·K
Ω 参数
39.6124
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
5.054%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3147
越小混合越稳定
VEC
5.848
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.092
kJ/mol 且负值为放热混合
熵归一化
0.7507
固溶体倾向
1
相趋势
SS
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-685283
参考引用
The crystal structure and related material properties of Ag13Bi15I64 were obtained from the Materials Project database (MP-ID: mp-685283, 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_Ag13Bi15I64
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.03418954
_cell_length_b 9.27442917
_cell_length_c 74.72163044
_cell_angle_alpha 58.00813567
_cell_angle_beta 58.15077585
_cell_angle_gamma 58.11308631
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag13Bi15I64
_chemical_formula_sum 'Ag13 Bi15 I64'
_cell_volume 4233.16916436
_cell_formula_units_Z 1
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
Ag Ag0 1 0.50659457 0.00143864 0.99865900 1.0
Ag Ag1 1 0.48622473 0.99370817 0.12834578 1.0
Ag Ag2 1 0.45704177 0.99326679 0.25523282 1.0
Ag Ag3 1 0.48946421 0.00229798 0.37693840 1.0
Ag Ag4 1 0.00410726 0.48284559 0.37792180 1.0
Ag Ag5 1 0.00430726 0.51353184 0.62251955 1.0
Ag Ag6 1 0.49987092 0.99987937 0.49999896 1.0
Ag Ag7 1 0.99898846 0.50088709 0.49992546 1.0
Ag Ag8 1 0.51476509 0.00238314 0.62247037 1.0
Ag Ag9 1 0.00641250 0.52479966 0.87036725 1.0
Ag Ag10 1 0.52550282 0.00285145 0.74564864 1.0
Ag Ag11 1 0.00695110 0.52104199 0.74587066 1.0
Ag Ag12 1 0.52868034 0.99996864 0.87046580 1.0
Bi Bi13 1 0.99486167 0.00472837 0.99941268 1.0
Bi Bi14 1 0.99364063 0.50948903 0.99873835 1.0
Bi Bi15 1 0.00407561 0.49008008 0.12637299 1.0
Bi Bi16 1 0.99335681 0.00645821 0.06242311 1.0
Bi Bi17 1 -0.00046885 0.96012942 0.31597876 1.0
Bi Bi18 1 0.00751797 0.99109479 0.12658156 1.0
Bi Bi19 1 0.99395190 0.47205036 0.25371683 1.0
Bi Bi20 1 0.98582695 0.98989340 0.19541787 1.0
Bi Bi21 1 0.99416118 0.00019515 0.43798053 1.0
Bi Bi22 1 0.00463145 0.00349539 0.56245071 1.0
Bi Bi23 1 0.00741139 0.01007178 0.68214855 1.0
Bi Bi24 1 0.00010544 0.99725463 0.87339102 1.0
Bi Bi25 1 0.01220638 0.01456788 0.93305710 1.0
Bi Bi26 1 0.00081995 0.99781162 0.74780173 1.0
Bi Bi27 1 0.00272433 0.00500592 0.80921249 1.0
I I28 1 0.24956385 0.24116135 0.02957334 1.0
I I29 1 0.24206112 0.25104123 0.09543332 1.0
I I30 1 0.23704875 0.77625729 0.03081444 1.0
I I31 1 0.72859592 0.28739858 0.03089032 1.0
I I32 1 0.25870382 0.24804645 0.15393283 1.0
I I33 1 0.25526146 0.74052713 0.09625315 1.0
I I34 1 0.75559532 0.22421537 0.09483059 1.0
I I35 1 0.75834991 0.75665786 0.02933026 1.0
I I36 1 0.27782156 0.24670561 0.22158547 1.0
I I37 1 0.25687975 0.76071400 0.15442772 1.0
I I38 1 0.75205977 0.25408767 0.15440003 1.0
I I39 1 0.75377318 0.76085529 0.09480969 1.0
I I40 1 0.23637157 0.26547793 0.28172320 1.0
I I41 1 0.25798213 0.75698077 0.21779166 1.0
I I42 1 0.75505818 0.23826965 0.21880378 1.0
I I43 1 0.75868986 0.74580055 0.15493572 1.0
I I44 1 0.24490899 0.24734622 0.35282662 1.0
I I45 1 0.23751846 0.76192629 0.28263825 1.0
I I46 1 0.75149289 0.25256558 0.28152360 1.0
I I47 1 0.76687552 0.75081194 0.21749750 1.0
I I48 1 0.23642418 0.24604493 0.41115357 1.0
I I49 1 0.22782457 0.72464074 0.34601171 1.0
I I50 1 0.74273211 0.76392934 0.27552765 1.0
I I51 1 0.72506155 0.20519940 0.34725692 1.0
I I52 1 0.24968858 0.25495933 0.47647154 1.0
I I53 1 0.26922030 0.78337446 0.40450426 1.0
I I54 1 0.76680832 0.26518845 0.40609443 1.0
I I55 1 0.75736684 0.74887873 0.34010542 1.0
I I56 1 0.24500831 0.23861488 0.53563004 1.0
I I57 1 0.22002335 0.72202193 0.47141287 1.0
I I58 1 0.72974823 0.21297202 0.47127164 1.0
I I59 1 0.74345038 0.74215284 0.39933146 1.0
I I60 1 0.25661055 0.26015976 0.60035268 1.0
I I61 1 0.27150770 0.78690965 0.52850640 1.0
I I62 1 0.77944939 0.27881002 0.52850085 1.0
I I63 1 0.75672690 0.76040467 0.46425542 1.0
I I64 1 0.24333674 0.23902330 0.65774049 1.0
I I65 1 0.23984217 0.74023906 0.59315481 1.0
I I66 1 0.24227925 0.24223085 0.72370130 1.0
I I67 1 0.74501750 0.23039012 0.59350100 1.0
I I68 1 0.74899599 0.74491736 0.52368760 1.0
I I69 1 0.25905947 0.77318513 0.65512299 1.0
I I70 1 0.76282497 0.26329176 0.65543308 1.0
I I71 1 0.75378761 0.75700051 0.59106852 1.0
I I72 1 0.23692764 0.23831126 0.77974886 1.0
I I73 1 0.25519681 0.76019592 0.71984021 1.0
I I74 1 0.24078118 0.24197576 0.84910988 1.0
I I75 1 0.75790497 0.25242138 0.71971667 1.0
I I76 1 0.75888616 0.75225652 0.64682125 1.0
I I77 1 0.23663063 0.75019234 0.78384962 1.0
I I78 1 0.74360535 0.23592069 0.78364831 1.0
I I79 1 0.75455946 0.75393097 0.72039568 1.0
I I80 1 0.23996970 0.24584555 0.90481683 1.0
I I81 1 0.25447393 0.76020717 0.84494623 1.0
I I82 1 0.75764042 0.25056602 0.84456611 1.0
I I83 1 0.75530284 0.75806085 0.77682868 1.0
I I84 1 0.23923440 0.24359568 0.97079161 1.0
I I85 1 0.23760040 0.75394215 0.90755556 1.0
I I86 1 0.74499991 0.23847910 0.90818411 1.0
I I87 1 0.74907368 0.74880695 0.84640587 1.0
I I88 1 0.25880071 0.72500001 0.96720728 1.0
I I89 1 0.75481166 0.23022198 0.96922079 1.0
I I90 1 0.75376928 0.75946039 0.90269915 1.0
I I91 1 0.73869003 0.75799696 0.97078041 1.0
