Si8BNO18
高熵材料 HEAMP-ID: mp-728690 · 空间群: P2_1/c (#14)
基础信息
化学式
Si8BNO18
MP-ID
mp-728690
元素数
4
位点数
112
密度
1.7953
g/cm³
体积
1,988.55
ų
晶胞参数 a
13.1909
Å
晶胞参数 b
12.4899
Å
晶胞参数 c
13.1600
Å
α 角
66.52
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_1/c
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 |
|---|---|---|---|
| 7.72 | 11.4553 | 11.4 | (0,1,0) |
| 9.93 | 8.9047 | 31.0 | (1,0,1) |
| 10.64 | 8.3138 | 100.0 | (1,1,1) |
| 13.42 | 6.5955 | 28.4 | (2,0,0) |
| 13.59 | 6.5165 | 29.1 | (0,1,2) |
| 14.28 | 6.2022 | 70.9 | (1,1,-1) |
| 14.68 | 6.0350 | 2.5 | (0,0,2) |
| 15.47 | 5.7277 | 5.4 | (0,2,0) |
| 15.50 | 5.7158 | 1.4 | (2,1,0) |
| 15.74 | 5.6286 | 7.6 | (1,2,1) |
| 16.56 | 5.3543 | 10.2 | (0,2,2) |
| 19.15 | 4.6355 | 1.4 | (2,1,2) |
| 19.94 | 4.4524 | 27.4 | (2,0,2) |
| 20.54 | 4.3246 | 22.6 | (2,2,0) |
| 21.38 | 4.1569 | 3.8 | (2,2,2) |
| 21.51 | 4.1314 | 19.7 | (3,0,1) |
| 21.85 | 4.0674 | 29.5 | (3,1,1) |
| 22.04 | 4.0338 | 24.4 | (0,3,2) |
| 22.39 | 3.9708 | 18.6 | (1,2,3) |
| 22.48 | 3.9558 | 29.3 | (1,3,1) |
| 23.11 | 3.8483 | 35.1 | (1,0,3) |
| 23.30 | 3.8184 | 10.0 | (0,3,0) |
| 23.47 | 3.7906 | 1.4 | (2,1,-2) |
| 23.87 | 3.7275 | 4.9 | (3,1,-1) |
能量属性
形成能/原子
-2.80607
eV/atom
能量/原子
-8.07334
eV/atom
凸包距离
0.2674
eV/atom
未修正能量
-7.6317
eV/atom
体积/原子
17.75
ų
c/a 比
0.9977
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
8.4662
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.004260
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 · 0.643
元素家族
Metalloid-Nonmetal
溶质分数
0.357
间隙分数
0.357
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.8800
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.3162
J/mol·K
Ω 参数
1.9341
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
32.688%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.7064
越小混合越稳定
VEC
4.000
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-2.282
kJ/mol 且负值为放热混合
熵归一化
0.6348
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-728690
参考引用
The crystal structure and related material properties of Si8BNO18 were obtained from the Materials Project database (MP-ID: mp-728690, 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_Si8BNO18
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.19089500
_cell_length_b 12.48985400
_cell_length_c 13.15996226
_cell_angle_alpha 66.51575002
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si8BNO18
_chemical_formula_sum 'Si32 B4 N4 O72'
_cell_volume 1988.54738715
_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
Si Si0 1 0.62276900 0.11247900 0.20589200 1.0
Si Si1 1 0.12276900 0.88752100 0.29410800 1.0
Si Si2 1 0.37723100 0.88752100 0.79410800 1.0
Si Si3 1 0.87723100 0.11247900 0.70589200 1.0
Si Si4 1 0.62342900 0.31630300 0.42978000 1.0
Si Si5 1 0.12342900 0.68369700 0.07022000 1.0
Si Si6 1 0.37657100 0.68369700 0.57022000 1.0
Si Si7 1 0.87657100 0.31630300 0.92978000 1.0
Si Si8 1 0.69281700 0.06099100 0.58083300 1.0
Si Si9 1 0.19281700 0.93900900 0.91916700 1.0
Si Si10 1 0.30718300 0.93900900 0.41916700 1.0
Si Si11 1 0.80718300 0.06099100 0.08083300 1.0
Si Si12 1 0.75418800 0.49009900 0.50259600 1.0
Si Si13 1 0.25418800 0.50990100 0.99740400 1.0
Si Si14 1 0.24581200 0.50990100 0.49740400 1.0
Si Si15 1 0.74581200 0.49009900 0.00259600 1.0
Si Si16 1 0.39448000 0.08948700 0.19849100 1.0
Si Si17 1 0.89448000 0.91051300 0.30150900 1.0
Si Si18 1 0.60552000 0.91051300 0.80150900 1.0
Si Si19 1 0.10552000 0.08948700 0.69849100 1.0
Si Si20 1 0.38424900 0.33667300 0.20359300 1.0
Si Si21 1 0.88424900 0.66332700 0.29640700 1.0
Si Si22 1 0.61575100 0.66332700 0.79640700 1.0
Si Si23 1 0.11575100 0.33667300 0.70359300 1.0
Si Si24 1 0.38363800 0.32635100 0.44874300 1.0
Si Si25 1 0.88363800 0.67364900 0.05125700 1.0
Si Si26 1 0.61636200 0.67364900 0.55125700 1.0
Si Si27 1 0.11636200 0.32635100 0.94874300 1.0
Si Si28 1 0.29466800 0.07398700 0.57040000 1.0
Si Si29 1 0.79466800 0.92601300 0.92960000 1.0
Si Si30 1 0.70533200 0.92601300 0.42960000 1.0
Si Si31 1 0.20533200 0.07398700 0.07040000 1.0
B B32 1 0.61295100 0.35380800 0.19274400 1.0
B B33 1 0.11295100 0.64619200 0.30725600 1.0
B B34 1 0.38704900 0.64619200 0.80725600 1.0
B B35 1 0.88704900 0.35380800 0.69274400 1.0
N N36 1 0.47991400 0.26384500 0.83617100 1.0
N N37 1 0.97991400 0.73615500 0.66382900 1.0
N N38 1 0.52008600 0.73615500 0.16382900 1.0
N N39 1 0.02008600 0.26384500 0.33617100 1.0
O O40 1 0.63308200 0.01613500 0.33316200 1.0
O O41 1 0.13308200 0.98386500 0.16683800 1.0
O O42 1 0.36691800 0.98386500 0.66683800 1.0
O O43 1 0.86691800 0.01613500 0.83316200 1.0
O O44 1 0.51069700 0.10511700 0.15696000 1.0
O O45 1 0.01069700 0.89488300 0.34304000 1.0
O O46 1 0.48930300 0.89488300 0.84304000 1.0
O O47 1 0.98930300 0.10511700 0.65696000 1.0
O O48 1 0.69783700 0.07737700 0.12710000 1.0
O O49 1 0.19783700 0.92262300 0.37290000 1.0
O O50 1 0.30216300 0.92262300 0.87290000 1.0
O O51 1 0.80216300 0.07737700 0.62710000 1.0
O O52 1 0.64910400 0.24078400 0.20069500 1.0
O O53 1 0.14910400 0.75921600 0.29930500 1.0
O O54 1 0.35089600 0.75921600 0.79930500 1.0
O O55 1 0.85089600 0.24078400 0.70069500 1.0
O O56 1 0.63244300 0.37080700 0.29537100 1.0
O O57 1 0.13244300 0.62919300 0.20462900 1.0
O O58 1 0.36755700 0.62919300 0.70462900 1.0
O O59 1 0.86755700 0.37080700 0.79537100 1.0
O O60 1 0.66458500 0.44620800 0.10225000 1.0
O O61 1 0.16458500 0.55379200 0.39775000 1.0
O O62 1 0.33541500 0.55379200 0.89775000 1.0
O O63 1 0.83541500 0.44620800 0.60225000 1.0
O O64 1 0.50281700 0.36662300 0.17466400 1.0
O O65 1 0.00281700 0.63337700 0.32533600 1.0
O O66 1 0.49718300 0.63337700 0.82533600 1.0
O O67 1 0.99718300 0.36662300 0.67466400 1.0
O O68 1 0.50597400 0.32446500 0.46520100 1.0
O O69 1 0.00597400 0.67553500 0.03479900 1.0
O O70 1 0.49402600 0.67553500 0.53479900 1.0
O O71 1 0.99402600 0.32446500 0.96520100 1.0
O O72 1 0.69744100 0.38544400 0.48108300 1.0
O O73 1 0.19744100 0.61455600 0.01891700 1.0
O O74 1 0.30255900 0.61455600 0.51891700 1.0
O O75 1 0.80255900 0.38544400 0.98108300 1.0
O O76 1 0.65640800 0.17944600 0.48058300 1.0
O O77 1 0.15640800 0.82055400 0.01941700 1.0
O O78 1 0.34359200 0.82055400 0.51941700 1.0
O O79 1 0.84359200 0.17944600 0.98058300 1.0
O O80 1 0.70022800 0.95557700 0.53839800 1.0
O O81 1 0.20022800 0.04442300 0.96160200 1.0
O O82 1 0.29977200 0.04442300 0.46160200 1.0
O O83 1 0.79977200 0.95557700 0.03839800 1.0
O O84 1 0.61126400 0.02121900 0.68215400 1.0
O O85 1 0.11126400 0.97878100 0.81784600 1.0
O O86 1 0.38873600 0.97878100 0.31784600 1.0
O O87 1 0.88873600 0.02121900 0.18215400 1.0
O O88 1 0.81442400 0.56812800 0.38964400 1.0
O O89 1 0.31442400 0.43187200 0.11035600 1.0
O O90 1 0.18557600 0.43187200 0.61035600 1.0
O O91 1 0.68557600 0.56812800 0.88964400 1.0
O O92 1 0.66473500 0.56554300 0.52938700 1.0
O O93 1 0.16473500 0.43445700 0.97061300 1.0
O O94 1 0.33526500 0.43445700 0.47061300 1.0
O O95 1 0.83526500 0.56554300 0.02938700 1.0
O O96 1 0.35479700 0.20826700 0.20814200 1.0
O O97 1 0.85479700 0.79173300 0.29185800 1.0
O O98 1 0.64520300 0.79173300 0.79185800 1.0
O O99 1 0.14520300 0.20826700 0.70814200 1.0
O O100 1 0.32299300 0.06382200 0.11010900 1.0
O O101 1 0.82299300 0.93617800 0.38989100 1.0
O O102 1 0.67700700 0.93617800 0.88989100 1.0
O O103 1 0.17700700 0.06382200 0.61010900 1.0
O O104 1 0.35814700 0.33933800 0.32345700 1.0
O O105 1 0.85814700 0.66066200 0.17654300 1.0
O O106 1 0.64185300 0.66066200 0.67654300 1.0
O O107 1 0.14185300 0.33933800 0.82345700 1.0
O O108 1 0.33567400 0.20600800 0.53882000 1.0
O O109 1 0.83567400 0.79399200 0.96118000 1.0
O O110 1 0.66432600 0.79399200 0.46118000 1.0
O O111 1 0.16432600 0.20600800 0.03882000 1.0
