B
传统材料 TRAMP-ID: mp-22046 · 空间群: P4_2/nnm (#134)
基础信息
化学式
B
MP-ID
mp-22046
元素数
1
位点数
50
密度
2.3295
g/cm³
体积
385.32
ų
晶胞参数 a
4.9203
Å
晶胞参数 b
8.8495
Å
晶胞参数 c
8.8495
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4_2/nnm
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tP
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 |
|---|---|---|---|
| 14.15 | 6.2575 | 2.9 | (0,1,1) |
| 20.07 | 4.4247 | 100.0 | (0,2,0) |
| 20.65 | 4.3003 | 7.6 | (1,1,0) |
| 22.99 | 3.8678 | 61.2 | (1,1,1) |
| 28.53 | 3.1288 | 1.0 | (0,2,2) |
| 28.95 | 3.0838 | 5.7 | (1,2,1) |
| 31.98 | 2.7984 | 1.7 | (0,3,1) |
| 35.48 | 2.5300 | 8.6 | (1,3,0) |
| 36.52 | 2.4601 | 28.6 | (2,0,0) |
| 36.95 | 2.4325 | 66.3 | (1,3,1) |
| 41.10 | 2.1963 | 17.7 | (1,3,2) |
| 42.02 | 2.1501 | 3.1 | (2,2,0) |
| 43.38 | 2.0858 | 2.1 | (0,3,3) |
| 46.14 | 1.9673 | 10.8 | (1,4,1) |
| 47.34 | 1.9204 | 8.5 | (1,3,3) |
| 55.15 | 1.6654 | 4.6 | (1,4,3) |
| 56.94 | 1.6173 | 2.0 | (2,4,1) |
| 58.15 | 1.5865 | 5.0 | (3,1,1) |
| 59.05 | 1.5644 | 4.6 | (0,4,4) |
| 59.29 | 1.5587 | 2.2 | (1,5,2) |
| 63.03 | 1.4749 | 5.5 | (0,6,0) |
| 64.90 | 1.4367 | 12.8 | (2,5,0) |
| 66.03 | 1.4150 | 27.9 | (3,3,1) |
| 66.87 | 1.3992 | 14.2 | (0,6,2) |
能量属性
形成能/原子
0.09514
eV/atom
能量/原子
-7.25122
eV/atom
凸包距离
0.0951
eV/atom
未修正能量
-7.2512
eV/atom
体积/原子
7.71
ų
c/a 比
1.7986
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
0.509
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-22046
参考引用
The crystal structure and related material properties of B were obtained from the Materials Project database (MP-ID: mp-22046, 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 4.92026460
_cell_length_b 8.84945082
_cell_length_c 8.84945082
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B
_chemical_formula_sum B50
_cell_volume 385.31959825
_cell_formula_units_Z 50
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 0.75000000 0.25000000 0.75000000 1.0
B B1 1 0.25000000 0.75000000 0.25000000 1.0
B B2 1 0.64257439 0.37879101 0.87879101 1.0
B B3 1 0.14257439 0.62120899 0.37879101 1.0
B B4 1 0.14257439 0.87879101 0.12120899 1.0
B B5 1 0.64257439 0.12120899 0.62120899 1.0
B B6 1 0.85742561 0.37879101 0.62120899 1.0
B B7 1 0.85742561 0.12120899 0.87879101 1.0
B B8 1 0.35742561 0.87879101 0.37879101 1.0
B B9 1 0.35742561 0.62120899 0.12120899 1.0
B B10 1 0.82429402 0.49577399 0.99577399 1.0
B B11 1 0.32429402 0.50422601 0.49577399 1.0
B B12 1 0.32429402 0.99577399 0.00422601 1.0
B B13 1 0.82429402 0.00422601 0.50422601 1.0
B B14 1 0.67570598 0.49577399 0.50422601 1.0
B B15 1 0.67570598 0.00422601 0.99577399 1.0
B B16 1 0.17570598 0.99577399 0.49577399 1.0
B B17 1 0.17570598 0.50422601 0.00422601 1.0
B B18 1 0.65567759 0.57997093 0.83594831 1.0
B B19 1 0.15567759 0.66405169 0.57997093 1.0
B B20 1 0.15567759 0.83594831 0.92002907 1.0
B B21 1 0.65567759 0.92002907 0.66405169 1.0
B B22 1 0.84432241 0.57997093 0.66405169 1.0
B B23 1 0.84432241 0.92002907 0.83594831 1.0
B B24 1 0.34432241 0.83594831 0.57997093 1.0
B B25 1 0.34432241 0.66405169 0.92002907 1.0
B B26 1 0.34432241 0.42002907 0.16405169 1.0
B B27 1 0.84432241 0.33594831 0.42002907 1.0
B B28 1 0.84432241 0.16405169 0.07997093 1.0
B B29 1 0.34432241 0.07997093 0.33594831 1.0
B B30 1 0.15567759 0.42002907 0.33594831 1.0
B B31 1 0.15567759 0.07997093 0.16405169 1.0
B B32 1 0.65567759 0.16405169 0.42002907 1.0
B B33 1 0.65567759 0.33594831 0.07997093 1.0
B B34 1 0.33773820 0.47817988 0.83265032 1.0
B B35 1 0.83773820 0.66734968 0.47817988 1.0
B B36 1 0.83773820 0.83265032 0.02182012 1.0
B B37 1 0.33773820 0.02182012 0.66734968 1.0
B B38 1 0.16226180 0.47817988 0.66734968 1.0
B B39 1 0.16226180 0.02182012 0.83265032 1.0
B B40 1 0.66226180 0.83265032 0.47817988 1.0
B B41 1 0.66226180 0.66734968 0.02182012 1.0
B B42 1 0.66226180 0.52182012 0.16734968 1.0
B B43 1 0.16226180 0.33265032 0.52182012 1.0
B B44 1 0.16226180 0.16734968 0.97817988 1.0
B B45 1 0.66226180 0.97817988 0.33265032 1.0
B B46 1 0.83773820 0.52182012 0.33265032 1.0
B B47 1 0.83773820 0.97817988 0.16734968 1.0
B B48 1 0.33773820 0.16734968 0.52182012 1.0
B B49 1 0.33773820 0.33265032 0.97817988 1.0
