B
传统材料 TRAMP-ID: mp-1228790 · 空间群: R-3m (#166)
基础信息
化学式
B
MP-ID
mp-1228790
元素数
1
位点数
105
密度
2.2984
g/cm³
体积
820.13
ų
晶胞参数 a
10.1164
Å
晶胞参数 b
10.1164
Å
晶胞参数 c
10.1164
Å
α 角
65.53
°
β 角
65.53
°
γ 角
65.53
°
空间群
R-3m
点群
-3m
晶体系统
Trigonal
Bravais 格子
hR
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 |
|---|---|---|---|
| 10.05 | 8.8042 | 53.8 | (1,0,0) |
| 11.20 | 7.8976 | 27.1 | (1,1,1) |
| 16.19 | 5.4752 | 2.1 | (0,1,-1) |
| 16.19 | 5.4752 | 4.2 | (1,0,-1) |
| 17.65 | 5.0238 | 100.0 | (2,1,1) |
| 19.09 | 4.6495 | 6.8 | (1,1,-1) |
| 19.73 | 4.4996 | 11.2 | (2,1,0) |
| 20.17 | 4.4021 | 6.9 | (2,0,0) |
| 20.96 | 4.2388 | 7.1 | (2,2,1) |
| 22.52 | 3.9488 | 11.1 | (2,2,2) |
| 24.04 | 3.7017 | 3.0 | (2,2,0) |
| 25.13 | 3.5440 | 12.6 | (2,-1,0) |
| 25.13 | 3.5440 | 6.3 | (2,0,-1) |
| 25.97 | 3.4308 | 5.5 | (2,1,-1) |
| 26.59 | 3.3518 | 4.3 | (3,1,1) |
| 27.86 | 3.2027 | 1.2 | (3,2,1) |
| 29.12 | 3.0666 | 1.3 | (3,0,1) |
| 30.46 | 2.9348 | 3.1 | (0,3,0) |
| 30.46 | 2.9348 | 6.3 | (2,2,-1) |
| 31.29 | 2.8586 | 13.1 | (3,2,0) |
| 32.50 | 2.7548 | 3.9 | (3,3,1) |
| 32.71 | 2.7376 | 3.6 | (2,-2,0) |
| 32.71 | 2.7376 | 1.8 | (2,0,-2) |
| 34.06 | 2.6325 | 3.6 | (3,3,3) |
能量属性
形成能/原子
0.19068
eV/atom
能量/原子
-7.15567
eV/atom
凸包距离
0.1907
eV/atom
未修正能量
-6.4887
eV/atom
体积/原子
7.81
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
0.0000
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.000000
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 · 1.000
元素家族
N/A
溶质分数
0.000
间隙分数
1.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.446
家族
Pure Metal
基质元素
B · 1.000
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1228790
参考引用
The crystal structure and related material properties of B were obtained from the Materials Project database (MP-ID: mp-1228790, 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_B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11640528
_cell_length_b 10.11640569
_cell_length_c 10.11640528
_cell_angle_alpha 65.53338970
_cell_angle_beta 65.53338359
_cell_angle_gamma 65.53338965
_symmetry_Int_Tables_number 1
_chemical_formula_structural B
_chemical_formula_sum B105
_cell_volume 820.12931093
_cell_formula_units_Z 105
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
B B0 1 0.41910890 0.90447150 0.63551629 1.0
B B1 1 0.90447150 0.63551629 0.41910890 1.0
B B2 1 0.63551629 0.41910890 0.90447150 1.0
B B3 1 0.90447064 0.41910880 0.63551835 1.0
B B4 1 0.41910880 0.63551835 0.90447064 1.0
B B5 1 0.63551835 0.90447064 0.41910880 1.0
B B6 1 0.58089110 0.09552850 0.36448371 1.0
B B7 1 0.09552850 0.36448371 0.58089110 1.0
B B8 1 0.36448371 0.58089110 0.09552850 1.0
B B9 1 0.09552936 0.58089120 0.36448165 1.0
B B10 1 0.58089120 0.36448165 0.09552936 1.0
B B11 1 0.36448165 0.09552936 0.58089120 1.0
B B12 1 0.60653087 0.60653087 0.60653087 1.0
B B13 1 0.39346913 0.39346913 0.39346913 1.0
B B14 1 0.10646312 0.49313675 0.10645183 1.0
B B15 1 0.49313675 0.10645183 0.10646312 1.0
B B16 1 0.10645183 0.10646312 0.49313675 1.0
B B17 1 0.89353688 0.50686325 0.89354817 1.0
B B18 1 0.50686325 0.89354817 0.89353688 1.0
B B19 1 0.89354817 0.89353688 0.50686325 1.0
B B20 1 0.63909153 0.00399349 0.82341244 1.0
B B21 1 0.00399349 0.82341244 0.63909153 1.0
B B22 1 0.82341244 0.63909153 0.00399349 1.0
B B23 1 0.00399368 0.63907921 0.82341684 1.0
B B24 1 0.63907921 0.82341684 0.00399268 1.0
B B25 1 0.82341684 0.00399368 0.63907921 1.0
B B26 1 0.36090747 0.99600651 0.17658756 1.0
B B27 1 0.99600651 0.17658756 0.36090847 1.0
B B28 1 0.17658756 0.36090747 0.99600651 1.0
B B29 1 0.99600632 0.36092079 0.17658316 1.0
B B30 1 0.36092079 0.17658316 0.99600732 1.0
B B31 1 0.17658316 0.99600632 0.36092079 1.0
B B32 1 0.79912988 0.31430329 0.79913235 1.0
B B33 1 0.31430329 0.79913235 0.79912988 1.0
B B34 1 0.79913235 0.79912988 0.31430329 1.0
B B35 1 0.20087012 0.68569671 0.20086765 1.0
B B36 1 0.68569671 0.20086765 0.20087012 1.0
B B37 1 0.20086765 0.20087012 0.68569671 1.0
B B38 1 0.50949875 0.78550839 0.50949847 1.0
B B39 1 0.78550839 0.50949847 0.50949875 1.0
B B40 1 0.50949847 0.50949875 0.78550839 1.0
B B41 1 0.49050125 0.21449161 0.49050153 1.0
B B42 1 0.21449161 0.49050153 0.49050125 1.0
B B43 1 0.49050153 0.49050125 0.21449161 1.0
B B44 1 0.61234967 0.78353506 0.61234902 1.0
B B45 1 0.78353506 0.61234902 0.61234967 1.0
B B46 1 0.61234902 0.61234967 0.78353506 1.0
B B47 1 0.38765033 0.21646494 0.38765098 1.0
B B48 1 0.21646494 0.38765098 0.38765033 1.0
B B49 1 0.38765098 0.38765033 0.21646494 1.0
B B50 1 0.54628019 0.17859103 0.88710357 1.0
B B51 1 0.17859103 0.88710357 0.54628019 1.0
B B52 1 0.88710357 0.54628019 0.17859203 1.0
B B53 1 0.17859913 0.54627027 0.88710596 1.0
B B54 1 0.54627027 0.88710596 0.17859913 1.0
B B55 1 0.88710596 0.17859913 0.54627027 1.0
B B56 1 0.45371981 0.82140897 0.11289643 1.0
B B57 1 0.82140897 0.11289643 0.45371981 1.0
B B58 1 0.11289643 0.45371981 0.82140797 1.0
B B59 1 0.82140087 0.45372973 0.11289404 1.0
B B60 1 0.45372973 0.11289404 0.82140087 1.0
B B61 1 0.11289404 0.82140087 0.45372973 1.0
B B62 1 0.89908317 0.16465533 0.89909130 1.0
B B63 1 0.16465533 0.89909130 0.89908317 1.0
B B64 1 0.89909130 0.89908317 0.16465533 1.0
B B65 1 0.10091683 0.83534467 0.10090870 1.0
B B66 1 0.83534467 0.10090870 0.10091683 1.0
B B67 1 0.10090870 0.10091683 0.83534467 1.0
B B68 1 0.20292492 0.50478723 0.20292292 1.0
B B69 1 0.50478723 0.20292292 0.20292492 1.0
B B70 1 0.20292292 0.20292492 0.50478723 1.0
B B71 1 0.79707508 0.49521277 0.79707708 1.0
B B72 1 0.49521277 0.79707708 0.79707508 1.0
B B73 1 0.79707708 0.79707508 0.49521277 1.0
B B74 1 0.32453172 0.80069858 0.62153018 1.0
B B75 1 0.80069858 0.62153018 0.32453172 1.0
B B76 1 0.62153018 0.32453172 0.80069858 1.0
B B77 1 0.80069729 0.32453188 0.62153127 1.0
B B78 1 0.32453188 0.62153127 0.80069729 1.0
B B79 1 0.62153127 0.80069729 0.32453188 1.0
B B80 1 0.67546828 0.19930142 0.37846982 1.0
B B81 1 0.19930142 0.37846982 0.67546828 1.0
B B82 1 0.37846982 0.67546828 0.19930142 1.0
B B83 1 0.19930271 0.67546812 0.37846873 1.0
B B84 1 0.67546812 0.37846873 0.19930271 1.0
B B85 1 0.37846873 0.19930271 0.67546812 1.0
B B86 1 0.00061758 0.16230225 0.00062808 1.0
B B87 1 0.16230225 0.00062808 0.00061758 1.0
B B88 1 0.00062808 0.00061758 0.16230225 1.0
B B89 1 0.99938242 0.83769775 0.99937192 1.0
B B90 1 0.83769775 0.99937192 0.99938242 1.0
B B91 1 0.99937192 0.99938242 0.83769775 1.0
B B92 1 0.00359431 0.33600489 0.00359844 1.0
B B93 1 0.33600489 0.00359844 0.00359431 1.0
B B94 1 0.00359844 0.00359431 0.33600489 1.0
B B95 1 0.99640569 0.66399511 0.99640156 1.0
B B96 1 0.66399511 0.99640156 0.99640569 1.0
B B97 1 0.99640156 0.99640569 0.66399511 1.0
B B98 1 0.50000000 0.50000000 0.50000000 1.0
B B99 1 0.82001784 0.97964330 0.81998435 1.0
B B100 1 0.97964330 0.81998435 0.82001784 1.0
B B101 1 0.81998435 0.82001784 0.97964330 1.0
B B102 1 0.17998216 0.02035670 0.18001565 1.0
B B103 1 0.02035670 0.18001565 0.17998216 1.0
B B104 1 0.18001565 0.17998216 0.02035670 1.0
