CuB5
传统材料 TRAMP-ID: mp-1181765 · 空间群: Pbca (#61)
基础信息
化学式
CuB5
MP-ID
mp-1181765
元素数
2
位点数
96
密度
3.5917
g/cm³
体积
869.93
ų
晶胞参数 a
5.8064
Å
晶胞参数 b
10.8821
Å
晶胞参数 c
13.7679
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
0.38463
eV/atom
能量/原子
-7.54513
eV/atom
凸包距离
0.3846
eV/atom
未修正能量
-5.8647
eV/atom
体积/原子
9.06
ų
c/a 比
2.3712
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
0.0012
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-1181765
参考引用
The crystal structure and related material properties of CuB5 were obtained from the Materials Project database (MP-ID: mp-1181765, 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_CuB5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80638300
_cell_length_b 10.88212300
_cell_length_c 13.76785100
_cell_angle_alpha 90.00035881
_cell_angle_beta 90.00037059
_cell_angle_gamma 90.00092711
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuB5
_chemical_formula_sum 'Cu16 B80'
_cell_volume 869.93232155
_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 0.74962900 0.79105100 0.24874200 1.0
Cu Cu1 1 0.24953600 0.20893500 0.25122200 1.0
Cu Cu2 1 0.25041500 0.70891700 0.74874800 1.0
Cu Cu3 1 0.75041900 0.29108600 0.75125900 1.0
Cu Cu4 1 0.25037100 0.20894900 0.75125800 1.0
Cu Cu5 1 0.75046400 0.79106500 0.74877800 1.0
Cu Cu6 1 0.74958500 0.29108300 0.25125200 1.0
Cu Cu7 1 0.24958100 0.70891400 0.24874100 1.0
Cu Cu8 1 0.72770500 0.77857900 0.00344400 1.0
Cu Cu9 1 0.22762100 0.22141600 0.49656900 1.0
Cu Cu10 1 0.27232100 0.72141700 0.50343200 1.0
Cu Cu11 1 0.77229900 0.27858200 0.99657400 1.0
Cu Cu12 1 0.27229500 0.22142100 0.99655600 1.0
Cu Cu13 1 0.77237900 0.77858400 0.50343100 1.0
Cu Cu14 1 0.72767900 0.27858300 0.49656800 1.0
Cu Cu15 1 0.22770100 0.72141800 0.00342600 1.0
B B16 1 0.74848200 0.95082400 0.07841800 1.0
B B17 1 0.24848000 0.04917000 0.42157800 1.0
B B18 1 0.25151400 0.54915400 0.57841600 1.0
B B19 1 0.75151100 0.45083800 0.92158900 1.0
B B20 1 0.25151800 0.04917600 0.92158200 1.0
B B21 1 0.75152000 0.95083000 0.57842200 1.0
B B22 1 0.74848600 0.45084600 0.42158400 1.0
B B23 1 0.24848900 0.54916200 0.07841100 1.0
B B24 1 0.75060000 0.95687800 0.94633500 1.0
B B25 1 0.25060600 0.04312000 0.55365900 1.0
B B26 1 0.24940600 0.54311500 0.44632800 1.0
B B27 1 0.74939800 0.45688200 0.05367300 1.0
B B28 1 0.24940000 0.04312200 0.05366500 1.0
B B29 1 0.74939400 0.95688000 0.44634100 1.0
B B30 1 0.75059400 0.45688500 0.55367200 1.0
B B31 1 0.25060200 0.54311800 0.94632700 1.0
B B32 1 0.51732500 0.06087300 0.10570300 1.0
B B33 1 0.01730800 0.93911600 0.39429300 1.0
B B34 1 0.48268600 0.43911700 0.60569300 1.0
B B35 1 0.98269000 0.56087400 0.89430800 1.0
B B36 1 0.48267500 0.93912800 0.89429700 1.0
B B37 1 0.98269200 0.06088400 0.60570700 1.0
B B38 1 0.51731400 0.56088300 0.39430700 1.0
B B39 1 0.01731000 0.43912600 0.10569200 1.0
B B40 1 0.59090000 0.95781700 0.19908900 1.0
B B41 1 0.09089200 0.04218400 0.30091600 1.0
B B42 1 0.40910800 0.54217200 0.69908800 1.0
B B43 1 0.90910000 0.45783000 0.80091000 1.0
B B44 1 0.40910000 0.04218300 0.80091100 1.0
B B45 1 0.90910800 0.95781600 0.69908400 1.0
B B46 1 0.59089200 0.45782800 0.30091200 1.0
B B47 1 0.09090000 0.54217000 0.19909000 1.0
B B48 1 0.90764600 0.95639000 0.19946400 1.0
B B49 1 0.40763700 0.04361200 0.30053100 1.0
B B50 1 0.09235600 0.54359300 0.69946900 1.0
B B51 1 0.59233900 0.45640500 0.80053300 1.0
B B52 1 0.09235400 0.04361000 0.80053600 1.0
B B53 1 0.59236300 0.95638800 0.69946900 1.0
B B54 1 0.90764400 0.45640700 0.30053100 1.0
B B55 1 0.40766100 0.54359500 0.19946700 1.0
B B56 1 0.75260800 0.16797500 0.12170700 1.0
B B57 1 0.25261000 0.83203000 0.37829100 1.0
B B58 1 0.24737300 0.33204100 0.62169600 1.0
B B59 1 0.74740200 0.66796200 0.87830800 1.0
B B60 1 0.24739200 0.83202500 0.87829300 1.0
B B61 1 0.74739000 0.16797000 0.62170900 1.0
B B62 1 0.75262700 0.66795900 0.37830400 1.0
B B63 1 0.25259800 0.33203800 0.12169200 1.0
B B64 1 0.58953200 0.11939900 0.22400300 1.0
B B65 1 0.08956000 0.88060400 0.27598800 1.0
B B66 1 0.41043800 0.38062500 0.72400800 1.0
B B67 1 0.91045800 0.61937300 0.77599900 1.0
B B68 1 0.41046800 0.88060100 0.77599700 1.0
B B69 1 0.91044000 0.11939600 0.72401200 1.0
B B70 1 0.58956200 0.61937500 0.27599200 1.0
B B71 1 0.08954200 0.38062700 0.22400100 1.0
B B72 1 0.90961400 0.11786200 0.22445000 1.0
B B73 1 0.40962500 0.88213000 0.27554900 1.0
B B74 1 0.09037300 0.38215000 0.72445000 1.0
B B75 1 0.59038000 0.61785100 0.77555300 1.0
B B76 1 0.09038600 0.88213800 0.77555000 1.0
B B77 1 0.59037500 0.11787000 0.72445100 1.0
B B78 1 0.90962700 0.61785000 0.27555000 1.0
B B79 1 0.40962000 0.38214900 0.22444700 1.0
B B80 1 0.98358700 0.05795100 0.10637300 1.0
B B81 1 0.48358800 0.94205200 0.39362700 1.0
B B82 1 0.01638600 0.44204100 0.60636500 1.0
B B83 1 0.51640400 0.55796100 0.89363800 1.0
B B84 1 0.01641300 0.94204900 0.89362700 1.0
B B85 1 0.51641200 0.05794800 0.60637300 1.0
B B86 1 0.98361400 0.55795900 0.39363500 1.0
B B87 1 0.48359600 0.44203900 0.10636200 1.0
B B88 1 0.75144400 0.08772400 0.02108100 1.0
B B89 1 0.25143800 0.91227200 0.47892500 1.0
B B90 1 0.24854700 0.41227100 0.52108000 1.0
B B91 1 0.74856700 0.58772300 0.97891400 1.0
B B92 1 0.24855600 0.91227600 0.97891900 1.0
B B93 1 0.74856200 0.08772800 0.52107500 1.0
B B94 1 0.75145300 0.58772900 0.47892000 1.0
B B95 1 0.25143300 0.41227700 0.02108600 1.0