Cu81Sn22
传统材料 TRAMP-ID: mp-1227576 · 空间群: R3m (#160)
基础信息
化学式
Cu81Sn22
MP-ID
mp-1227576
元素数
2
位点数
103
密度
8.7676
g/cm³
体积
1,469.49
ų
晶胞参数 a
12.7734
Å
晶胞参数 b
12.7734
Å
晶胞参数 c
12.7734
Å
α 角
59.87
°
β 角
59.87
°
γ 角
59.87
°
空间群
R3m
点群
3m
晶体系统
Trigonal
Bravais 格子
hR
稳定性
No
堆积分数
-
能量属性
形成能/原子
0.02620
eV/atom
能量/原子
-13.78940
eV/atom
凸包距离
0.0262
eV/atom
未修正能量
-4.0638
eV/atom
体积/原子
14.27
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
No
总磁矩
0.1581
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000110
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
Cu · 0.786
元素家族
N/A
溶质分数
0.214
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.915
家族
Cu-based Alloy
基质元素
Cu · 0.786
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-1227576
参考引用
The crystal structure and related material properties of Cu81Sn22 were obtained from the Materials Project database (MP-ID: mp-1227576, 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_Cu81Sn22
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.77339626
_cell_length_b 12.77339626
_cell_length_c 12.77339726
_cell_angle_alpha 59.87467258
_cell_angle_beta 59.87467258
_cell_angle_gamma 59.87467422
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu81Sn22
_chemical_formula_sum 'Cu81 Sn22'
_cell_volume 1469.49267809
_cell_formula_units_Z 1
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 0.42270900 0.07724300 0.42270900 1.0
Cu Cu1 1 0.42270900 0.42270900 0.07724300 1.0
Cu Cu2 1 0.07724300 0.42270900 0.42270900 1.0
Cu Cu3 1 0.07735700 0.07735700 0.42262800 1.0
Cu Cu4 1 0.42262800 0.07735700 0.07735700 1.0
Cu Cu5 1 0.07735700 0.42262800 0.07735700 1.0
Cu Cu6 1 0.54862800 0.54862800 0.54862800 1.0
Cu Cu7 1 0.54880500 0.35391200 0.54880500 1.0
Cu Cu8 1 0.35391200 0.54880500 0.54880500 1.0
Cu Cu9 1 0.54880500 0.54880500 0.35391200 1.0
Cu Cu10 1 0.53112800 0.75717100 0.53112800 1.0
Cu Cu11 1 0.53112800 0.53112800 0.75717100 1.0
Cu Cu12 1 0.75717100 0.53112800 0.53112800 1.0
Cu Cu13 1 0.53108100 0.18044000 0.53108100 1.0
Cu Cu14 1 0.75790500 0.18073000 0.53050400 1.0
Cu Cu15 1 0.53050400 0.18073000 0.75790500 1.0
Cu Cu16 1 0.18073000 0.53050400 0.75790500 1.0
Cu Cu17 1 0.18073000 0.75790500 0.53050400 1.0
Cu Cu18 1 0.18044000 0.53108100 0.53108100 1.0
Cu Cu19 1 0.75790500 0.53050400 0.18073000 1.0
Cu Cu20 1 0.53108100 0.53108100 0.18044000 1.0
Cu Cu21 1 0.53050400 0.75790500 0.18073000 1.0
Cu Cu22 1 0.76200700 0.05605300 0.76200700 1.0
Cu Cu23 1 0.76200700 0.76200700 0.05605300 1.0
Cu Cu24 1 0.05605300 0.76200700 0.76200700 1.0
Cu Cu25 1 0.76509400 0.41835300 0.76509400 1.0
Cu Cu26 1 0.05465200 0.41850100 0.76396500 1.0
Cu Cu27 1 0.76396500 0.41850100 0.05465200 1.0
Cu Cu28 1 0.41850100 0.76396500 0.05465200 1.0
Cu Cu29 1 0.41850100 0.05465200 0.76396500 1.0
Cu Cu30 1 0.41835300 0.76509400 0.76509400 1.0
Cu Cu31 1 0.05465200 0.76396500 0.41850100 1.0
Cu Cu32 1 0.76509400 0.76509400 0.41835300 1.0
Cu Cu33 1 0.76396500 0.05465200 0.41850100 1.0
Cu Cu34 1 0.41674200 0.41674200 0.41674200 1.0
Cu Cu35 1 0.41599600 0.75090700 0.41599600 1.0
Cu Cu36 1 0.75090700 0.41599600 0.41599600 1.0
Cu Cu37 1 0.41599600 0.41599600 0.75090700 1.0
Cu Cu38 1 0.80389900 0.80389900 0.80389900 1.0
Cu Cu39 1 0.80415800 0.58721100 0.80415800 1.0
Cu Cu40 1 0.58721100 0.80415800 0.80415800 1.0
Cu Cu41 1 0.80415800 0.80415800 0.58721100 1.0
Cu Cu42 1 0.01972900 0.29182300 0.01972900 1.0
Cu Cu43 1 0.01972900 0.01972900 0.29182300 1.0
Cu Cu44 1 0.29182300 0.01972900 0.01972900 1.0
Cu Cu45 1 0.01853000 0.66778400 0.01853000 1.0
Cu Cu46 1 0.29446500 0.67030000 0.01704000 1.0
Cu Cu47 1 0.01704000 0.67030000 0.29446500 1.0
Cu Cu48 1 0.67030000 0.01704000 0.29446500 1.0
Cu Cu49 1 0.67030000 0.29446500 0.01704000 1.0
Cu Cu50 1 0.66778400 0.01853000 0.01853000 1.0
Cu Cu51 1 0.29446500 0.01704000 0.67030000 1.0
Cu Cu52 1 0.01853000 0.01853000 0.66778400 1.0
Cu Cu53 1 0.01704000 0.29446500 0.67030000 1.0
Cu Cu54 1 0.16557400 0.16557400 0.16557400 1.0
Cu Cu55 1 0.16478600 0.50620600 0.16478600 1.0
Cu Cu56 1 0.50620600 0.16478600 0.16478600 1.0
Cu Cu57 1 0.16478600 0.16478600 0.50620600 1.0
Cu Cu58 1 0.30079600 0.30079600 0.30079600 1.0
Cu Cu59 1 0.30107700 0.09713700 0.30107700 1.0
Cu Cu60 1 0.09713700 0.30107700 0.30107700 1.0
Cu Cu61 1 0.30107700 0.30107700 0.09713700 1.0
Cu Cu62 1 0.66663400 0.66663400 0.66663400 1.0
Cu Cu63 1 0.66650700 0.99994400 0.66650700 1.0
Cu Cu64 1 0.99994400 0.66650700 0.66650700 1.0
Cu Cu65 1 0.66650700 0.66650700 0.99994400 1.0
Cu Cu66 1 0.67154900 0.32868800 0.67154900 1.0
Cu Cu67 1 0.67154900 0.67154900 0.32868800 1.0
Cu Cu68 1 0.32868800 0.67154900 0.67154900 1.0
Cu Cu69 1 0.32838200 0.32838200 0.67123100 1.0
Cu Cu70 1 0.67123100 0.32838200 0.32838200 1.0
Cu Cu71 1 0.32838200 0.67123100 0.32838200 1.0
Cu Cu72 1 0.17925700 0.82149000 0.17925700 1.0
Cu Cu73 1 0.17925700 0.17925700 0.82149000 1.0
Cu Cu74 1 0.82149000 0.17925700 0.17925700 1.0
Cu Cu75 1 0.82028500 0.82028500 0.18023800 1.0
Cu Cu76 1 0.18023800 0.82028500 0.82028500 1.0
Cu Cu77 1 0.82028500 0.18023800 0.82028500 1.0
Cu Cu78 1 0.05646100 0.82658000 0.05646100 1.0
Cu Cu79 1 0.82658000 0.05646100 0.05646100 1.0
Cu Cu80 1 0.05646100 0.05646100 0.82658000 1.0
Sn Sn81 1 0.93245100 0.56701000 0.93245100 1.0
Sn Sn82 1 0.93245100 0.93245100 0.56701000 1.0
Sn Sn83 1 0.56701000 0.93245100 0.93245100 1.0
Sn Sn84 1 0.56744700 0.56744700 0.93264800 1.0
Sn Sn85 1 0.93264800 0.56744700 0.56744700 1.0
Sn Sn86 1 0.56744700 0.93264800 0.56744700 1.0
Sn Sn87 1 0.91175500 0.91175500 0.91175500 1.0
Sn Sn88 1 0.91830100 0.25222500 0.91830100 1.0
Sn Sn89 1 0.25222500 0.91830100 0.91830100 1.0
Sn Sn90 1 0.91830100 0.91830100 0.25222500 1.0
Sn Sn91 1 0.26760500 0.55066700 0.26760500 1.0
Sn Sn92 1 0.26760500 0.26760500 0.55066700 1.0
Sn Sn93 1 0.55066700 0.26760500 0.26760500 1.0
Sn Sn94 1 0.26694800 0.91433800 0.26694800 1.0
Sn Sn95 1 0.55062900 0.91402000 0.26800800 1.0
Sn Sn96 1 0.26800800 0.91402000 0.55062900 1.0
Sn Sn97 1 0.91402000 0.26800800 0.55062900 1.0
Sn Sn98 1 0.91402000 0.55062900 0.26800800 1.0
Sn Sn99 1 0.91433800 0.26694800 0.26694800 1.0
Sn Sn100 1 0.55062900 0.26800800 0.91402000 1.0
Sn Sn101 1 0.26694800 0.26694800 0.91433800 1.0
Sn Sn102 1 0.26800800 0.55062900 0.91402000 1.0