K2B10H9O
高熵材料 HEAMP-ID: mp-705892 · 空间群: P2_1/c (#14)
基础信息
化学式
K2B10H9O
MP-ID
mp-705892
元素数
4
位点数
88
密度
1.3009
g/cm³
体积
1,079.27
ų
晶胞参数 a
13.3709
Å
晶胞参数 b
7.0516
Å
晶胞参数 c
11.5833
Å
α 角
81.20
°
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 |
|---|---|---|---|
| 10.17 | 8.6955 | 4.7 | (1,0,1) |
| 12.70 | 6.9685 | 3.9 | (0,1,0) |
| 13.24 | 6.6854 | 50.9 | (2,0,0) |
| 14.33 | 6.1796 | 7.3 | (1,1,0) |
| 15.34 | 5.7753 | 23.9 | (1,1,1) |
| 15.35 | 5.7730 | 30.9 | (2,0,1) |
| 16.85 | 5.2616 | 78.0 | (1,0,2) |
| 17.21 | 5.1533 | 2.8 | (1,1,-1) |
| 18.39 | 4.8243 | 26.9 | (2,1,0) |
| 18.49 | 4.7976 | 15.2 | (0,1,2) |
| 19.19 | 4.6244 | 38.6 | (2,1,1) |
| 19.66 | 4.5157 | 47.0 | (1,1,2) |
| 20.43 | 4.3478 | 18.0 | (2,0,2) |
| 20.72 | 4.2860 | 100.0 | (2,1,-1) |
| 21.39 | 4.1532 | 4.7 | (3,0,1) |
| 21.55 | 4.1241 | 3.8 | (0,1,-2) |
| 22.56 | 3.9409 | 3.7 | (1,1,-2) |
| 22.81 | 3.8978 | 7.5 | (2,1,2) |
| 24.26 | 3.6691 | 6.2 | (1,0,3) |
| 24.33 | 3.6581 | 35.8 | (3,1,1) |
| 25.33 | 3.5165 | 15.5 | (3,0,2) |
| 25.38 | 3.5100 | 1.1 | (2,1,-2) |
| 25.57 | 3.4842 | 29.0 | (0,2,0) |
| 25.57 | 3.4836 | 4.0 | (3,1,-1) |
能量属性
形成能/原子
-0.20533
eV/atom
能量/原子
-4.95810
eV/atom
凸包距离
0.4383
eV/atom
未修正能量
-4.9269
eV/atom
体积/原子
12.26
ų
c/a 比
0.8663
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
8.0005
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.007410
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
B · 0.455
元素家族
Metalloid-Nonmetal
溶质分数
0.545
间隙分数
0.455
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0825
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.0002
J/mol·K
Ω 参数
0.0000
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
74.711%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4843
越小混合越稳定
VEC
2.045
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.000
kJ/mol 且负值为放热混合
熵归一化
0.7809
固溶体倾向
0
相趋势
IM
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-705892
参考引用
The crystal structure and related material properties of K2B10H9O were obtained from the Materials Project database (MP-ID: mp-705892, 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_K2B10H9O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.37088900
_cell_length_b 7.05155900
_cell_length_c 11.58325458
_cell_angle_alpha 81.19622038
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2B10H9O
_chemical_formula_sum 'K8 B40 H36 O4'
_cell_volume 1079.26704249
_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 0.14930100 0.69600900 0.88825600 1.0
K K1 1 0.64930100 0.30399100 0.61174400 1.0
K K2 1 0.85069900 0.30399100 0.11174400 1.0
K K3 1 0.35069900 0.69600900 0.38825600 1.0
K K4 1 0.10856700 0.26979500 0.43427300 1.0
K K5 1 0.60856700 0.73020500 0.06572700 1.0
K K6 1 0.89143300 0.73020500 0.56572700 1.0
K K7 1 0.39143300 0.26979500 0.93427300 1.0
B B8 1 0.95656900 0.94749900 0.80804400 1.0
B B9 1 0.45656900 0.05250100 0.69195600 1.0
B B10 1 0.04343100 0.05250100 0.19195600 1.0
B B11 1 0.54343100 0.94749900 0.30804400 1.0
B B12 1 0.91712900 0.26884000 0.62399900 1.0
B B13 1 0.41712900 0.73116000 0.87600100 1.0
B B14 1 0.08287100 0.73116000 0.37600100 1.0
B B15 1 0.58287100 0.26884000 0.12399900 1.0
B B16 1 0.96627400 0.28617800 0.86742500 1.0
B B17 1 0.46627400 0.71382200 0.63257500 1.0
B B18 1 0.03372600 0.71382200 0.13257500 1.0
B B19 1 0.53372600 0.28617800 0.36742500 1.0
B B20 1 0.98269000 0.04742800 0.93344900 1.0
B B21 1 0.48269000 0.95257200 0.56655100 1.0
B B22 1 0.01731000 0.95257200 0.06655100 1.0
B B23 1 0.51731000 0.04742800 0.43344900 1.0
B B24 1 0.99788500 0.08842400 0.67482400 1.0
B B25 1 0.49788500 0.91157600 0.82517600 1.0
B B26 1 0.00211500 0.91157600 0.32517600 1.0
B B27 1 0.50211500 0.08842400 0.17482400 1.0
B B28 1 0.87334000 0.32049700 0.75425700 1.0
B B29 1 0.37334000 0.67950300 0.74574300 1.0
B B30 1 0.12666000 0.67950300 0.24574300 1.0
B B31 1 0.62666000 0.32049700 0.25425700 1.0
B B32 1 0.00749600 0.32985200 0.71823300 1.0
B B33 1 0.50749600 0.67014800 0.78176700 1.0
B B34 1 0.99250400 0.67014800 0.28176700 1.0
B B35 1 0.49250400 0.32985200 0.21823300 1.0
B B36 1 0.86761100 0.11319900 0.86599800 1.0
B B37 1 0.36761100 0.88680100 0.63400200 1.0
B B38 1 0.13238900 0.88680100 0.13400200 1.0
B B39 1 0.63238900 0.11319900 0.36599800 1.0
B B40 1 0.86526300 0.07835900 0.71516800 1.0
B B41 1 0.36526300 0.92164100 0.78483200 1.0
B B42 1 0.13473700 0.92164100 0.28483200 1.0
B B43 1 0.63473700 0.07835900 0.21516800 1.0
B B44 1 0.05571400 0.12133800 0.80982400 1.0
B B45 1 0.55571400 0.87866200 0.69017600 1.0
B B46 1 0.94428600 0.87866200 0.19017600 1.0
B B47 1 0.44428600 0.12133800 0.30982400 1.0
H H48 1 0.14482700 0.10714200 0.81895800 1.0
H H49 1 0.64482700 0.89285800 0.68104200 1.0
H H50 1 0.85517300 0.89285800 0.18104200 1.0
H H51 1 0.35517300 0.10714200 0.31895800 1.0
H H52 1 0.79285200 0.08382700 0.92377100 1.0
H H53 1 0.29285200 0.91617300 0.57622900 1.0
H H54 1 0.20714800 0.91617300 0.07622900 1.0
H H55 1 0.70714800 0.08382700 0.42377100 1.0
H H56 1 0.81086700 0.44324200 0.75654300 1.0
H H57 1 0.31086700 0.55675800 0.74345700 1.0
H H58 1 0.18913300 0.55675800 0.24345700 1.0
H H59 1 0.68913300 0.44324200 0.25654300 1.0
H H60 1 0.79684400 0.99216500 0.68018300 1.0
H H61 1 0.29684400 0.00783500 0.81981700 1.0
H H62 1 0.20315600 0.00783500 0.31981700 1.0
H H63 1 0.70315600 0.99216500 0.18018300 1.0
H H64 1 0.95658700 0.77537400 0.81571600 1.0
H H65 1 0.45658700 0.22462600 0.68428400 1.0
H H66 1 0.04341300 0.22462600 0.18428400 1.0
H H67 1 0.54341300 0.77537400 0.31571600 1.0
H H68 1 0.89701300 0.33714400 0.52588700 1.0
H H69 1 0.39701300 0.66285600 0.97411300 1.0
H H70 1 0.10298700 0.66285600 0.47411300 1.0
H H71 1 0.60298700 0.33714400 0.02588700 1.0
H H72 1 0.97899500 0.41102900 0.92553200 1.0
H H73 1 0.47899500 0.58897100 0.57446800 1.0
H H74 1 0.02100500 0.58897100 0.07446800 1.0
H H75 1 0.52100500 0.41102900 0.42553200 1.0
H H76 1 0.04442800 0.00604900 0.60811200 1.0
H H77 1 0.54442800 0.99395100 0.89188800 1.0
H H78 1 0.95557200 0.99395100 0.39188800 1.0
H H79 1 0.45557200 0.00604900 0.10811200 1.0
H H80 1 0.06332200 0.46225400 0.68621500 1.0
H H81 1 0.56332200 0.53774600 0.81378500 1.0
H H82 1 0.93667800 0.53774600 0.31378500 1.0
H H83 1 0.43667800 0.46225400 0.18621500 1.0
O O84 1 0.78676000 0.63886900 0.99800200 1.0
O O85 1 0.28676000 0.36113100 0.50199800 1.0
O O86 1 0.21324000 0.36113100 0.00199800 1.0
O O87 1 0.71324000 0.63886900 0.49800200 1.0
