K3Be3B3P6O25
高熵材料 HEAMP-ID: mp-732003 · 空间群: P4_332 (#212)
基础信息
化学式
K3Be3B3P6O25
MP-ID
mp-732003
元素数
5
位点数
160
密度
2.4620
g/cm³
体积
2,057.35
ų
晶胞参数 a
12.7185
Å
晶胞参数 b
12.7185
Å
晶胞参数 c
12.7185
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4_332
点群
432
晶体系统
Cubic
Bravais 格子
cP
稳定性
No
堆积分数
0.5236
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 |
|---|---|---|---|
| 9.84 | 8.9933 | 1.8 | (1,1,0) |
| 12.05 | 7.3430 | 8.0 | (1,1,1) |
| 15.58 | 5.6879 | 3.2 | (2,1,0) |
| 17.08 | 5.1923 | 34.0 | (2,1,1) |
| 19.74 | 4.4967 | 1.7 | (2,2,0) |
| 22.10 | 4.0219 | 6.2 | (3,1,0) |
| 23.19 | 3.8348 | 3.6 | (3,1,1) |
| 24.24 | 3.6715 | 16.0 | (2,2,2) |
| 26.22 | 3.3992 | 5.0 | (3,2,1) |
| 28.06 | 3.1796 | 100.0 | (4,0,0) |
| 28.95 | 3.0847 | 24.2 | (4,1,0) |
| 29.80 | 2.9978 | 5.4 | (4,1,1) |
| 31.46 | 2.8439 | 4.7 | (4,2,0) |
| 33.03 | 2.7116 | 26.4 | (3,3,2) |
| 36.01 | 2.4943 | 9.2 | (5,1,0) |
| 36.72 | 2.4477 | 1.6 | (5,1,1) |
| 38.10 | 2.3618 | 8.5 | (5,2,0) |
| 40.11 | 2.2483 | 10.4 | (4,4,0) |
| 41.40 | 2.1812 | 1.4 | (5,3,0) |
| 42.03 | 2.1498 | 2.7 | (5,3,1) |
| 43.27 | 2.0909 | 1.2 | (6,1,0) |
| 43.88 | 2.0632 | 14.2 | (5,3,2) |
| 45.68 | 1.9863 | 7.0 | (5,4,0) |
| 47.42 | 1.9174 | 1.2 | (6,2,2) |
能量属性
形成能/原子
-2.71205
eV/atom
能量/原子
-7.48311
eV/atom
凸包距离
0.0485
eV/atom
未修正能量
-7.0537
eV/atom
体积/原子
12.86
ų
c/a 比
1.0000
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
8.7144
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.004240
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 · 0.625
元素家族
Metalloid-Nonmetal
溶质分数
0.375
间隙分数
0.225
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.1611
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.6536
J/mol·K
Ω 参数
1.9656
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
50.991%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8732
越小混合越稳定
VEC
3.700
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-1.966
kJ/mol 且负值为放热混合
熵归一化
0.7215
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-732003
参考引用
The crystal structure and related material properties of K3Be3B3P6O25 were obtained from the Materials Project database (MP-ID: mp-732003, 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_K3Be3B3P6O25
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.71849600
_cell_length_b 12.71849600
_cell_length_c 12.71849600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Be3B3P6O25
_chemical_formula_sum 'K12 Be12 B12 P24 O100'
_cell_volume 2057.34569993
_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
K K0 1 0.90040100 0.90040100 0.90040100 1.0
K K1 1 0.09959900 0.40040100 0.59959900 1.0
K K2 1 0.40040100 0.59959900 0.09959900 1.0
K K3 1 0.59959900 0.09959900 0.40040100 1.0
K K4 1 0.65040100 0.84959900 0.15040100 1.0
K K5 1 0.84959900 0.15040100 0.65040100 1.0
K K6 1 0.34959900 0.34959900 0.34959900 1.0
K K7 1 0.15040100 0.65040100 0.84959900 1.0
K K8 1 0.87500000 0.37500000 0.12500000 1.0
K K9 1 0.37500000 0.12500000 0.87500000 1.0
K K10 1 0.12500000 0.87500000 0.37500000 1.0
K K11 1 0.62500000 0.62500000 0.62500000 1.0
Be Be12 1 0.93368800 0.87500000 0.18368800 1.0
Be Be13 1 0.81631200 0.43368800 0.62500000 1.0
Be Be14 1 0.37500000 0.31631200 0.06631200 1.0
Be Be15 1 0.43368800 0.62500000 0.81631200 1.0
Be Be16 1 0.31631200 0.06631200 0.37500000 1.0
Be Be17 1 0.87500000 0.18368800 0.93368800 1.0
Be Be18 1 0.06631200 0.37500000 0.31631200 1.0
Be Be19 1 0.18368800 0.93368800 0.87500000 1.0
Be Be20 1 0.62500000 0.81631200 0.43368800 1.0
Be Be21 1 0.56631200 0.12500000 0.68368800 1.0
Be Be22 1 0.68368800 0.56631200 0.12500000 1.0
Be Be23 1 0.12500000 0.68368800 0.56631200 1.0
B B24 1 0.10920600 0.62500000 0.14079400 1.0
B B25 1 0.85920600 0.60920600 0.87500000 1.0
B B26 1 0.12500000 0.35920600 0.89079400 1.0
B B27 1 0.60920600 0.87500000 0.85920600 1.0
B B28 1 0.35920600 0.89079400 0.12500000 1.0
B B29 1 0.62500000 0.14079400 0.10920600 1.0
B B30 1 0.89079400 0.12500000 0.35920600 1.0
B B31 1 0.14079400 0.10920600 0.62500000 1.0
B B32 1 0.87500000 0.85920600 0.60920600 1.0
B B33 1 0.39079400 0.37500000 0.64079400 1.0
B B34 1 0.64079400 0.39079400 0.37500000 1.0
B B35 1 0.37500000 0.64079400 0.39079400 1.0
P P36 1 0.83855900 0.08961400 0.14370900 1.0
P P37 1 0.85629100 0.33855900 0.41038600 1.0
P P38 1 0.58961400 0.35629100 0.16144100 1.0
P P39 1 0.33855900 0.41038600 0.85629100 1.0
P P40 1 0.35629100 0.16144100 0.58961400 1.0
P P41 1 0.08961400 0.14370900 0.83855900 1.0
P P42 1 0.16144100 0.58961400 0.35629100 1.0
P P43 1 0.14370900 0.83855900 0.08961400 1.0
P P44 1 0.41038600 0.85629100 0.33855900 1.0
P P45 1 0.66144100 0.91038600 0.64370900 1.0
P P46 1 0.64370900 0.66144100 0.91038600 1.0
P P47 1 0.91038600 0.64370900 0.66144100 1.0
P P48 1 0.89370900 0.66038600 0.08855900 1.0
P P49 1 0.91144100 0.39370900 0.83961400 1.0
P P50 1 0.16038600 0.41144100 0.10629100 1.0
P P51 1 0.39370900 0.83961400 0.91144100 1.0
P P52 1 0.41144100 0.10629100 0.16038600 1.0
P P53 1 0.66038600 0.08855900 0.89370900 1.0
P P54 1 0.10629100 0.16038600 0.41144100 1.0
P P55 1 0.08855900 0.89370900 0.66038600 1.0
P P56 1 0.83961400 0.91144100 0.39370900 1.0
P P57 1 0.60629100 0.33961400 0.58855900 1.0
P P58 1 0.58855900 0.60629100 0.33961400 1.0
P P59 1 0.33961400 0.58855900 0.60629100 1.0
O O60 1 0.87861700 0.77249600 0.12858000 1.0
O O61 1 0.87142000 0.37861700 0.72750400 1.0
O O62 1 0.27249600 0.37142000 0.12138300 1.0
O O63 1 0.37861700 0.72750400 0.87142000 1.0
O O64 1 0.37142000 0.12138300 0.27249600 1.0
O O65 1 0.77249600 0.12858000 0.87861700 1.0
O O66 1 0.12138300 0.27249600 0.37142000 1.0
O O67 1 0.12858000 0.87861700 0.77249600 1.0
O O68 1 0.72750400 0.87142000 0.37861700 1.0
O O69 1 0.62138300 0.22750400 0.62858000 1.0
O O70 1 0.62858000 0.62138300 0.22750400 1.0
O O71 1 0.22750400 0.62858000 0.62138300 1.0
O O72 1 0.87858000 0.97750400 0.12861700 1.0
O O73 1 0.87138300 0.37858000 0.52249600 1.0
O O74 1 0.47750400 0.37138300 0.12142000 1.0
O O75 1 0.37858000 0.52249600 0.87138300 1.0
O O76 1 0.37138300 0.12142000 0.47750400 1.0
O O77 1 0.97750400 0.12861700 0.87858000 1.0
O O78 1 0.12142000 0.47750400 0.37138300 1.0
O O79 1 0.12861700 0.87858000 0.97750400 1.0
O O80 1 0.52249600 0.87138300 0.37858000 1.0
O O81 1 0.62142000 0.02249600 0.62861700 1.0
O O82 1 0.62861700 0.62142000 0.02249600 1.0
O O83 1 0.02249600 0.62861700 0.62142000 1.0
O O84 1 0.80794900 0.58528100 0.12173400 1.0
O O85 1 0.87826600 0.30794900 0.91471900 1.0
O O86 1 0.08528100 0.37826600 0.19205100 1.0
O O87 1 0.30794900 0.91471900 0.87826600 1.0
O O88 1 0.37826600 0.19205100 0.08528100 1.0
O O89 1 0.58528100 0.12173400 0.80794900 1.0
O O90 1 0.19205100 0.08528100 0.37826600 1.0
O O91 1 0.12173400 0.80794900 0.58528100 1.0
O O92 1 0.91471900 0.87826600 0.30794900 1.0
O O93 1 0.69205100 0.41471900 0.62173400 1.0
O O94 1 0.62173400 0.69205100 0.41471900 1.0
O O95 1 0.41471900 0.62173400 0.69205100 1.0
O O96 1 0.87173400 0.16471900 0.05794900 1.0
O O97 1 0.94205100 0.37173400 0.33528100 1.0
O O98 1 0.66471900 0.44205100 0.12826600 1.0
O O99 1 0.37173400 0.33528100 0.94205100 1.0
O O100 1 0.44205100 0.12826600 0.66471900 1.0
O O101 1 0.16471900 0.05794900 0.87173400 1.0
O O102 1 0.12826600 0.66471900 0.44205100 1.0
O O103 1 0.05794900 0.87173400 0.16471900 1.0
O O104 1 0.33528100 0.94205100 0.37173400 1.0
O O105 1 0.62826600 0.83528100 0.55794900 1.0
O O106 1 0.55794900 0.62826600 0.83528100 1.0
O O107 1 0.83528100 0.55794900 0.62826600 1.0
O O108 1 0.89936500 0.67262100 0.96455400 1.0
O O109 1 0.03544600 0.39936400 0.82737900 1.0
O O110 1 0.17262100 0.53544600 0.10063500 1.0
O O111 1 0.39936400 0.82737900 0.03544600 1.0
O O112 1 0.53544600 0.10063500 0.17262100 1.0
O O113 1 0.67262100 0.96455400 0.89936500 1.0
O O114 1 0.10063500 0.17262100 0.53544600 1.0
O O115 1 0.96455400 0.89936500 0.67262100 1.0
O O116 1 0.82737900 0.03544600 0.39936400 1.0
O O117 1 0.60063500 0.32737900 0.46455400 1.0
O O118 1 0.46455400 0.60063500 0.32737900 1.0
O O119 1 0.32737900 0.46455400 0.60063500 1.0
O O120 1 0.71455400 0.07737900 0.14936400 1.0
O O121 1 0.85063500 0.21455400 0.42262100 1.0
O O122 1 0.57737900 0.35063500 0.28544600 1.0
O O123 1 0.21455400 0.42262100 0.85063500 1.0
O O124 1 0.35063500 0.28544600 0.57737900 1.0
O O125 1 0.07737900 0.14936400 0.71455400 1.0
O O126 1 0.28544600 0.57737900 0.35063500 1.0
O O127 1 0.14936400 0.71455400 0.07737900 1.0
O O128 1 0.42262100 0.85063500 0.21455400 1.0
O O129 1 0.78544600 0.92262100 0.64936400 1.0
O O130 1 0.64936400 0.78544600 0.92262100 1.0
O O131 1 0.92262100 0.64936400 0.78544600 1.0
O O132 1 0.87285400 0.14470100 0.24765900 1.0
O O133 1 0.75234100 0.37285400 0.35529900 1.0
O O134 1 0.64470100 0.25234100 0.12714600 1.0
O O135 1 0.37285400 0.35529900 0.75234100 1.0
O O136 1 0.25234100 0.12714600 0.64470100 1.0
O O137 1 0.14470100 0.24765900 0.87285400 1.0
O O138 1 0.12714600 0.64470100 0.25234100 1.0
O O139 1 0.24765900 0.87285400 0.14470100 1.0
O O140 1 0.35529900 0.75234100 0.37285400 1.0
O O141 1 0.62714600 0.85529900 0.74765900 1.0
O O142 1 0.74765900 0.62714600 0.85529900 1.0
O O143 1 0.85529900 0.74765900 0.62714600 1.0
O O144 1 0.99765900 0.60529900 0.12285400 1.0
O O145 1 0.87714600 0.49765900 0.89470100 1.0
O O146 1 0.10529900 0.37714600 0.00234100 1.0
O O147 1 0.49765900 0.89470100 0.87714600 1.0
O O148 1 0.37714600 0.00234100 0.10529900 1.0
O O149 1 0.60529900 0.12285400 0.99765900 1.0
O O150 1 0.00234100 0.10529900 0.37714600 1.0
O O151 1 0.12285400 0.99765900 0.60529900 1.0
O O152 1 0.89470100 0.87714600 0.49765900 1.0
O O153 1 0.50234100 0.39470100 0.62285400 1.0
O O154 1 0.62285400 0.50234100 0.39470100 1.0
O O155 1 0.39470100 0.62285400 0.50234100 1.0
O O156 1 0.62500000 0.37500000 0.87500000 1.0
O O157 1 0.12500000 0.12500000 0.12500000 1.0
O O158 1 0.87500000 0.62500000 0.37500000 1.0
O O159 1 0.37500000 0.87500000 0.62500000 1.0
