NaB6NO10
高熵材料 HEAMP-ID: mp-1201362 · 空间群: Pa-3 (#205)
基础信息
化学式
NaB6NO10
MP-ID
mp-1201362
元素数
4
位点数
144
密度
1.7953
g/cm³
体积
1,937.66
ų
晶胞参数 a
12.4669
Å
晶胞参数 b
12.4669
Å
晶胞参数 c
12.4669
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pa-3
点群
m-3
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 |
|---|---|---|---|
| 12.30 | 7.1978 | 26.9 | (1,1,1) |
| 14.21 | 6.2335 | 100.0 | (2,0,0) |
| 15.90 | 5.5754 | 7.5 | (2,1,0) |
| 20.15 | 4.4077 | 1.7 | (2,2,0) |
| 21.38 | 4.1556 | 2.4 | (2,2,1) |
| 23.67 | 3.7589 | 29.2 | (3,1,1) |
| 24.74 | 3.5989 | 34.4 | (2,2,2) |
| 26.76 | 3.3319 | 2.3 | (3,2,1) |
| 28.64 | 3.1167 | 1.4 | (4,0,0) |
| 29.54 | 3.0237 | 2.6 | (3,2,2) |
| 30.42 | 2.9385 | 1.1 | (4,1,1) |
| 31.27 | 2.8601 | 11.6 | (3,3,1) |
| 32.92 | 2.7205 | 6.5 | (4,2,1) |
| 37.49 | 2.3993 | 3.0 | (3,3,3) |
| 38.90 | 2.3151 | 8.3 | (5,2,0) |
| 39.59 | 2.2761 | 2.4 | (5,2,1) |
| 40.95 | 2.2039 | 5.4 | (4,4,0) |
| 41.61 | 2.1702 | 2.9 | (4,4,1) |
| 42.92 | 2.1073 | 2.3 | (5,3,1) |
| 43.56 | 2.0778 | 5.3 | (4,4,2) |
| 44.19 | 2.0496 | 5.4 | (6,1,0) |
| 44.81 | 2.0224 | 10.4 | (5,3,2) |
| 46.65 | 1.9470 | 17.2 | (5,4,0) |
| 47.25 | 1.9237 | 4.1 | (5,4,1) |
能量属性
形成能/原子
-2.24565
eV/atom
能量/原子
-7.75876
eV/atom
凸包距离
0.3515
eV/atom
未修正能量
-7.3771
eV/atom
体积/原子
13.46
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
31.2455
μB
磁有序
FM
磁性位点数
8
磁化强度/体积
0.016130
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 · 0.556
元素家族
Metalloid-Nonmetal
溶质分数
0.444
间隙分数
0.389
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0139
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.4296
J/mol·K
Ω 参数
1.2113
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
38.037%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.7858
越小混合越稳定
VEC
3.556
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-5.829
kJ/mol 且负值为放热混合
熵归一化
0.7314
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-1201362
参考引用
The crystal structure and related material properties of NaB6NO10 were obtained from the Materials Project database (MP-ID: mp-1201362, 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_NaB6NO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.46692595
_cell_length_b 12.46692595
_cell_length_c 12.46692595
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaB6NO10
_chemical_formula_sum 'Na8 B48 N8 O80'
_cell_volume 1937.66252386
_cell_formula_units_Z 8
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
Na Na0 1 0.35550843 0.64449157 0.14449157 1.0
Na Na1 1 0.64449157 0.14449157 0.35550843 1.0
Na Na2 1 0.14449157 0.35550843 0.64449157 1.0
Na Na3 1 0.85550843 0.85550843 0.85550843 1.0
Na Na4 1 0.64449157 0.35550843 0.85550843 1.0
Na Na5 1 0.35550843 0.85550843 0.64449157 1.0
Na Na6 1 0.85550843 0.64449157 0.35550843 1.0
Na Na7 1 0.14449157 0.14449157 0.14449157 1.0
B B8 1 0.30351133 0.67091837 0.85893424 1.0
B B9 1 0.69648867 0.17091837 0.64106576 1.0
B B10 1 0.19648867 0.32908163 0.35893424 1.0
B B11 1 0.80351133 0.82908163 0.14106576 1.0
B B12 1 0.85893424 0.30351133 0.67091837 1.0
B B13 1 0.64106576 0.69648867 0.17091837 1.0
B B14 1 0.35893424 0.19648867 0.32908163 1.0
B B15 1 0.14106576 0.80351133 0.82908163 1.0
B B16 1 0.67091837 0.85893424 0.30351133 1.0
B B17 1 0.17091837 0.64106576 0.69648867 1.0
B B18 1 0.32908163 0.35893424 0.19648867 1.0
B B19 1 0.82908163 0.14106576 0.80351133 1.0
B B20 1 0.69648867 0.32908163 0.14106576 1.0
B B21 1 0.30351133 0.82908163 0.35893424 1.0
B B22 1 0.80351133 0.67091837 0.64106576 1.0
B B23 1 0.19648867 0.17091837 0.85893424 1.0
B B24 1 0.14106576 0.69648867 0.32908163 1.0
B B25 1 0.35893424 0.30351133 0.82908163 1.0
B B26 1 0.64106576 0.80351133 0.67091837 1.0
B B27 1 0.85893424 0.19648867 0.17091837 1.0
B B28 1 0.32908163 0.14106576 0.69648867 1.0
B B29 1 0.82908163 0.35893424 0.30351133 1.0
B B30 1 0.67091837 0.64106576 0.80351133 1.0
B B31 1 0.17091837 0.85893424 0.19648867 1.0
B B32 1 0.22250128 0.78002804 0.00822288 1.0
B B33 1 0.77749872 0.28002804 0.49177712 1.0
B B34 1 0.27749872 0.21997196 0.50822288 1.0
B B35 1 0.72250128 0.71997196 0.99177712 1.0
B B36 1 0.00822288 0.22250128 0.78002804 1.0
B B37 1 0.49177712 0.77749872 0.28002804 1.0
B B38 1 0.50822288 0.27749872 0.21997196 1.0
B B39 1 0.99177712 0.72250128 0.71997196 1.0
B B40 1 0.78002804 0.00822288 0.22250128 1.0
B B41 1 0.28002804 0.49177712 0.77749872 1.0
B B42 1 0.21997196 0.50822288 0.27749872 1.0
B B43 1 0.71997196 0.99177712 0.72250128 1.0
B B44 1 0.77749872 0.21997196 0.99177712 1.0
B B45 1 0.22250128 0.71997196 0.50822288 1.0
B B46 1 0.72250128 0.78002804 0.49177712 1.0
B B47 1 0.27749872 0.28002804 0.00822288 1.0
B B48 1 0.99177712 0.77749872 0.21997196 1.0
B B49 1 0.50822288 0.22250128 0.71997196 1.0
B B50 1 0.49177712 0.72250128 0.78002804 1.0
B B51 1 0.00822288 0.27749872 0.28002804 1.0
B B52 1 0.21997196 0.99177712 0.77749872 1.0
B B53 1 0.71997196 0.50822288 0.22250128 1.0
B B54 1 0.78002804 0.49177712 0.72250128 1.0
B B55 1 0.28002804 0.00822288 0.27749872 1.0
N N56 1 0.00000000 0.50000000 0.00000000 1.0
N N57 1 0.00000000 -0.00000000 0.50000000 1.0
N N58 1 0.50000000 0.50000000 0.50000000 1.0
N N59 1 0.50000000 -0.00000000 0.00000000 1.0
N N60 1 0.50000000 0.50000000 0.00000000 1.0
N N61 1 0.50000000 -0.00000000 0.50000000 1.0
N N62 1 0.00000000 0.50000000 0.50000000 1.0
N N63 1 0.00000000 -0.00000000 0.00000000 1.0
O O64 1 0.19585310 0.69585310 0.80414690 1.0
O O65 1 0.80414690 0.19585310 0.69585310 1.0
O O66 1 0.30414690 0.30414690 0.30414690 1.0
O O67 1 0.69585310 0.80414690 0.19585310 1.0
O O68 1 0.80414690 0.30414690 0.19585310 1.0
O O69 1 0.19585310 0.80414690 0.30414690 1.0
O O70 1 0.69585310 0.69585310 0.69585310 1.0
O O71 1 0.30414690 0.19585310 0.80414690 1.0
O O72 1 0.32498963 0.55713404 0.85255355 1.0
O O73 1 0.67501037 0.05713404 0.64744645 1.0
O O74 1 0.17501037 0.44286596 0.35255355 1.0
O O75 1 0.82498963 0.94286596 0.14744645 1.0
O O76 1 0.85255355 0.32498963 0.55713404 1.0
O O77 1 0.64744645 0.67501037 0.05713404 1.0
O O78 1 0.35255355 0.17501037 0.44286596 1.0
O O79 1 0.14744645 0.82498963 0.94286596 1.0
O O80 1 0.55713404 0.85255355 0.32498963 1.0
O O81 1 0.05713404 0.64744645 0.67501037 1.0
O O82 1 0.44286596 0.35255355 0.17501037 1.0
O O83 1 0.94286596 0.14744645 0.82498963 1.0
O O84 1 0.67501037 0.44286596 0.14744645 1.0
O O85 1 0.32498963 0.94286596 0.35255355 1.0
O O86 1 0.82498963 0.55713404 0.64744645 1.0
O O87 1 0.17501037 0.05713404 0.85255355 1.0
O O88 1 0.14744645 0.67501037 0.44286596 1.0
O O89 1 0.35255355 0.32498963 0.94286596 1.0
O O90 1 0.64744645 0.82498963 0.55713404 1.0
O O91 1 0.85255355 0.17501037 0.05713404 1.0
O O92 1 0.44286596 0.14744645 0.67501037 1.0
O O93 1 0.94286596 0.35255355 0.32498963 1.0
O O94 1 0.55713404 0.64744645 0.82498963 1.0
O O95 1 0.05713404 0.85255355 0.17501037 1.0
O O96 1 0.29596870 0.70482911 0.97071656 1.0
O O97 1 0.70403130 0.20482911 0.52928344 1.0
O O98 1 0.20403130 0.29517089 0.47071656 1.0
O O99 1 0.79596870 0.79517089 0.02928344 1.0
O O100 1 0.97071656 0.29596870 0.70482911 1.0
O O101 1 0.52928344 0.70403130 0.20482911 1.0
O O102 1 0.47071656 0.20403130 0.29517089 1.0
O O103 1 0.02928344 0.79596870 0.79517089 1.0
O O104 1 0.70482911 0.97071656 0.29596870 1.0
O O105 1 0.20482911 0.52928344 0.70403130 1.0
O O106 1 0.29517089 0.47071656 0.20403130 1.0
O O107 1 0.79517089 0.02928344 0.79596870 1.0
O O108 1 0.70403130 0.29517089 0.02928344 1.0
O O109 1 0.29596870 0.79517089 0.47071656 1.0
O O110 1 0.79596870 0.70482911 0.52928344 1.0
O O111 1 0.20403130 0.20482911 0.97071656 1.0
O O112 1 0.02928344 0.70403130 0.29517089 1.0
O O113 1 0.47071656 0.29596870 0.79517089 1.0
O O114 1 0.52928344 0.79596870 0.70482911 1.0
O O115 1 0.97071656 0.20403130 0.20482911 1.0
O O116 1 0.29517089 0.02928344 0.70403130 1.0
O O117 1 0.79517089 0.47071656 0.29596870 1.0
O O118 1 0.70482911 0.52928344 0.79596870 1.0
O O119 1 0.20482911 0.97071656 0.20403130 1.0
O O120 1 0.23427581 0.80272649 0.11530395 1.0
O O121 1 0.76572419 0.30272649 0.38469605 1.0
O O122 1 0.26572419 0.19727351 0.61530395 1.0
O O123 1 0.73427581 0.69727351 0.88469605 1.0
O O124 1 0.11530395 0.23427581 0.80272649 1.0
O O125 1 0.38469605 0.76572419 0.30272649 1.0
O O126 1 0.61530395 0.26572419 0.19727351 1.0
O O127 1 0.88469605 0.73427581 0.69727351 1.0
O O128 1 0.80272649 0.11530395 0.23427581 1.0
O O129 1 0.30272649 0.38469605 0.76572419 1.0
O O130 1 0.19727351 0.61530395 0.26572419 1.0
O O131 1 0.69727351 0.88469605 0.73427581 1.0
O O132 1 0.76572419 0.19727351 0.88469605 1.0
O O133 1 0.23427581 0.69727351 0.61530395 1.0
O O134 1 0.73427581 0.80272649 0.38469605 1.0
O O135 1 0.26572419 0.30272649 0.11530395 1.0
O O136 1 0.88469605 0.76572419 0.19727351 1.0
O O137 1 0.61530395 0.23427581 0.69727351 1.0
O O138 1 0.38469605 0.73427581 0.80272649 1.0
O O139 1 0.11530395 0.26572419 0.30272649 1.0
O O140 1 0.19727351 0.88469605 0.76572419 1.0
O O141 1 0.69727351 0.61530395 0.23427581 1.0
O O142 1 0.80272649 0.38469605 0.73427581 1.0
O O143 1 0.30272649 0.11530395 0.26572419 1.0
