CuB5
传统材料 TRAMP-ID: mp-1201287 · 空间群: Pbca (#61)
基础信息
化学式
CuB5
MP-ID
mp-1201287
元素数
2
位点数
96
密度
3.5882
g/cm³
体积
870.76
ų
晶胞参数 a
5.5561
Å
晶胞参数 b
11.6960
Å
晶胞参数 c
13.3995
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pbca
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
No
堆积分数
-
能量属性
形成能/原子
0.41570
eV/atom
能量/原子
-7.51406
eV/atom
凸包距离
0.4157
eV/atom
未修正能量
-5.8337
eV/atom
体积/原子
9.07
ų
c/a 比
2.4117
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
No
总磁矩
0.0004
μB
磁有序
NM
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 · 0.833
元素家族
N/A
溶质分数
0.167
间隙分数
0.833
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.512
家族
Binary Alloy
基质元素
B · 0.833
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-1201287
参考引用
The crystal structure and related material properties of CuB5 were obtained from the Materials Project database (MP-ID: mp-1201287, 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_CuB5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55613200
_cell_length_b 11.69600900
_cell_length_c 13.39952400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuB5
_chemical_formula_sum 'Cu16 B80'
_cell_volume 870.76230370
_cell_formula_units_Z 16
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
Cu Cu0 1 0.76171700 0.80186100 0.26504700 1.0
Cu Cu1 1 0.26171700 0.19813900 0.23495300 1.0
Cu Cu2 1 0.23828300 0.69813900 0.76504700 1.0
Cu Cu3 1 0.73828300 0.30186100 0.73495300 1.0
Cu Cu4 1 0.23828300 0.19813900 0.73495300 1.0
Cu Cu5 1 0.73828300 0.80186100 0.76504700 1.0
Cu Cu6 1 0.76171700 0.30186100 0.23495300 1.0
Cu Cu7 1 0.26171700 0.69813900 0.26504700 1.0
Cu Cu8 1 0.75055600 0.81286100 0.95468200 1.0
Cu Cu9 1 0.25055600 0.18713900 0.54531800 1.0
Cu Cu10 1 0.24944400 0.68713900 0.45468200 1.0
Cu Cu11 1 0.74944400 0.31286100 0.04531800 1.0
Cu Cu12 1 0.24944400 0.18713900 0.04531800 1.0
Cu Cu13 1 0.74944400 0.81286100 0.45468200 1.0
Cu Cu14 1 0.75055600 0.31286100 0.54531800 1.0
Cu Cu15 1 0.25055600 0.68713900 0.95468200 1.0
B B16 1 0.55491600 0.94526400 0.07602500 1.0
B B17 1 0.05491600 0.05473600 0.42397500 1.0
B B18 1 0.44508400 0.55473600 0.57602500 1.0
B B19 1 0.94508400 0.44526400 0.92397500 1.0
B B20 1 0.44508400 0.05473600 0.92397500 1.0
B B21 1 0.94508400 0.94526400 0.57602500 1.0
B B22 1 0.55491600 0.44526400 0.42397500 1.0
B B23 1 0.05491600 0.55473600 0.07602500 1.0
B B24 1 0.85310500 0.95984800 0.02233000 1.0
B B25 1 0.35310500 0.04015200 0.47767000 1.0
B B26 1 0.14689500 0.54015200 0.52233000 1.0
B B27 1 0.64689500 0.45984800 0.97767000 1.0
B B28 1 0.14689500 0.04015200 0.97767000 1.0
B B29 1 0.64689500 0.95984800 0.52233000 1.0
B B30 1 0.85310500 0.45984800 0.47767000 1.0
B B31 1 0.35310500 0.54015200 0.02233000 1.0
B B32 1 0.48274900 0.08329800 0.13079600 1.0
B B33 1 0.98274900 0.91670200 0.36920400 1.0
B B34 1 0.51725100 0.41670200 0.63079600 1.0
B B35 1 0.01725100 0.58329800 0.86920400 1.0
B B36 1 0.51725100 0.91670200 0.86920400 1.0
B B37 1 0.01725100 0.08329800 0.63079600 1.0
B B38 1 0.48274900 0.58329800 0.36920400 1.0
B B39 1 0.98274900 0.41670200 0.13079600 1.0
B B40 1 0.59796100 0.96958500 0.20539300 1.0
B B41 1 0.09796100 0.03041500 0.29460700 1.0
B B42 1 0.40203900 0.53041500 0.70539300 1.0
B B43 1 0.90203900 0.46958500 0.79460700 1.0
B B44 1 0.40203900 0.03041500 0.79460700 1.0
B B45 1 0.90203900 0.96958500 0.70539300 1.0
B B46 1 0.59796100 0.46958500 0.29460700 1.0
B B47 1 0.09796100 0.53041500 0.20539300 1.0
B B48 1 0.86849500 0.92583900 0.14905000 1.0
B B49 1 0.36849500 0.07416100 0.35095000 1.0
B B50 1 0.13150500 0.57416100 0.64905000 1.0
B B51 1 0.63150500 0.42583900 0.85095000 1.0
B B52 1 0.13150500 0.07416100 0.85095000 1.0
B B53 1 0.63150500 0.92583900 0.64905000 1.0
B B54 1 0.86849500 0.42583900 0.35095000 1.0
B B55 1 0.36849500 0.57416100 0.14905000 1.0
B B56 1 0.74725000 0.16894600 0.12929000 1.0
B B57 1 0.24725000 0.83105400 0.37071000 1.0
B B58 1 0.25275000 0.33105400 0.62929000 1.0
B B59 1 0.75275000 0.66894600 0.87071000 1.0
B B60 1 0.25275000 0.83105400 0.87071000 1.0
B B61 1 0.75275000 0.16894600 0.62929000 1.0
B B62 1 0.74725000 0.66894600 0.37071000 1.0
B B63 1 0.24725000 0.33105400 0.12929000 1.0
B B64 1 0.59844100 0.11793600 0.24409800 1.0
B B65 1 0.09844100 0.88206400 0.25590200 1.0
B B66 1 0.40155900 0.38206400 0.74409800 1.0
B B67 1 0.90155900 0.61793600 0.75590200 1.0
B B68 1 0.40155900 0.88206400 0.75590200 1.0
B B69 1 0.90155900 0.11793600 0.74409800 1.0
B B70 1 0.59844100 0.61793600 0.25590200 1.0
B B71 1 0.09844100 0.38206400 0.24409800 1.0
B B72 1 0.88267600 0.06585700 0.21112300 1.0
B B73 1 0.38267600 0.93414300 0.28887700 1.0
B B74 1 0.11732400 0.43414300 0.71112300 1.0
B B75 1 0.61732400 0.56585700 0.78887700 1.0
B B76 1 0.11732400 0.93414300 0.78887700 1.0
B B77 1 0.61732400 0.06585700 0.71112300 1.0
B B78 1 0.88267600 0.56585700 0.28887700 1.0
B B79 1 0.38267600 0.43414300 0.21112300 1.0
B B80 1 0.95970700 0.07459100 0.08240000 1.0
B B81 1 0.45970700 0.92540900 0.41760000 1.0
B B82 1 0.04029300 0.42540900 0.58240000 1.0
B B83 1 0.54029300 0.57459100 0.91760000 1.0
B B84 1 0.04029300 0.92540900 0.91760000 1.0
B B85 1 0.54029300 0.07459100 0.58240000 1.0
B B86 1 0.95970700 0.57459100 0.41760000 1.0
B B87 1 0.45970700 0.42540900 0.08240000 1.0
B B88 1 0.64771400 0.08578700 0.02256700 1.0
B B89 1 0.14771400 0.91421300 0.47743300 1.0
B B90 1 0.35228600 0.41421300 0.52256700 1.0
B B91 1 0.85228600 0.58578700 0.97743300 1.0
B B92 1 0.35228600 0.91421300 0.97743300 1.0
B B93 1 0.85228600 0.08578700 0.52256700 1.0
B B94 1 0.64771400 0.58578700 0.47743300 1.0
B B95 1 0.14771400 0.41421300 0.02256700 1.0