Cu64O
传统材料 TRAMP-ID: mp-1213626 · 空间群: Amm2 (#38)
基础信息
化学式
Cu64O
MP-ID
mp-1213626
元素数
2
位点数
65
密度
8.8398
g/cm³
体积
766.97
ų
晶胞参数 a
8.9011
Å
晶胞参数 b
8.9011
Å
晶胞参数 c
10.2953
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.90
°
空间群
Amm2
点群
mm2
晶体系统
Orthorhombic
Bravais 格子
oC
稳定性
No
堆积分数
-
能量属性
形成能/原子
0.00236
eV/atom
能量/原子
-4.10990
eV/atom
凸包距离
0.0321
eV/atom
未修正能量
-4.0993
eV/atom
体积/原子
11.80
ų
c/a 比
1.1566
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
Cu · 0.985
元素家族
N/A
溶质分数
0.015
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.722
家族
Cu-based Alloy
基质元素
Cu · 0.985
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-1213626
参考引用
The crystal structure and related material properties of Cu64O were obtained from the Materials Project database (MP-ID: mp-1213626, 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_Cu64O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90105971
_cell_length_b 8.90105971
_cell_length_c 10.29532300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.90232807
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu64O
_chemical_formula_sum 'Cu64 O1'
_cell_volume 766.96928051
_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 0.31165600 0.68834400 0.12612700 1.0
Cu Cu1 1 0.31165600 0.68834400 0.87387300 1.0
Cu Cu2 1 0.06330500 0.18928900 0.25300300 1.0
Cu Cu3 1 0.81071100 0.93669500 0.74699700 1.0
Cu Cu4 1 0.81071100 0.93669500 0.25300300 1.0
Cu Cu5 1 0.06330500 0.18928900 0.74699700 1.0
Cu Cu6 1 0.80985500 0.19014500 0.12656200 1.0
Cu Cu7 1 0.80985500 0.19014500 0.87343800 1.0
Cu Cu8 1 0.06230000 0.43657100 0.37626000 1.0
Cu Cu9 1 0.56342900 0.93770000 0.62374000 1.0
Cu Cu10 1 0.56342900 0.93770000 0.37626000 1.0
Cu Cu11 1 0.06230000 0.43657100 0.62374000 1.0
Cu Cu12 1 0.81137900 0.43711600 0.25113300 1.0
Cu Cu13 1 0.56288400 0.18862100 0.74886700 1.0
Cu Cu14 1 0.56288400 0.18862100 0.25113300 1.0
Cu Cu15 1 0.81137900 0.43711600 0.74886700 1.0
Cu Cu16 1 0.06249200 0.68603300 0.50000000 1.0
Cu Cu17 1 0.31396700 0.93750800 0.50000000 1.0
Cu Cu18 1 0.56230200 0.43769800 0.37537300 1.0
Cu Cu19 1 0.56230200 0.43769800 0.62462700 1.0
Cu Cu20 1 0.31345000 0.68655000 0.37557200 1.0
Cu Cu21 1 0.31345000 0.68655000 0.62442800 1.0
Cu Cu22 1 0.06257900 0.44297100 0.12845000 1.0
Cu Cu23 1 0.55702900 0.93742100 0.87155000 1.0
Cu Cu24 1 0.55702900 0.93742100 0.12845000 1.0
Cu Cu25 1 0.06257900 0.44297100 0.87155000 1.0
Cu Cu26 1 0.07413600 0.92586400 0.15001800 1.0
Cu Cu27 1 0.07413600 0.92586400 0.84998200 1.0
Cu Cu28 1 0.56311600 0.43688400 0.12584900 1.0
Cu Cu29 1 0.56311600 0.43688400 0.87415100 1.0
Cu Cu30 1 0.81261300 0.18738700 0.37501700 1.0
Cu Cu31 1 0.81261300 0.18738700 0.62498300 1.0
Cu Cu32 1 0.81196700 0.43730900 0.50000000 1.0
Cu Cu33 1 0.56269100 0.18803300 0.50000000 1.0
Cu Cu34 1 0.81242600 0.43800000 0.00000000 1.0
Cu Cu35 1 0.56200000 0.18757400 0.00000000 1.0
Cu Cu36 1 0.81274100 0.68773800 0.37522800 1.0
Cu Cu37 1 0.31226200 0.18725900 0.62477200 1.0
Cu Cu38 1 0.31226200 0.18725900 0.37522800 1.0
Cu Cu39 1 0.81274100 0.68773800 0.62477200 1.0
Cu Cu40 1 0.07135900 0.22043100 0.00000000 1.0
Cu Cu41 1 0.77956900 0.92864100 0.00000000 1.0
Cu Cu42 1 0.31699300 0.44277000 0.00000000 1.0
Cu Cu43 1 0.55723000 0.68300700 0.00000000 1.0
Cu Cu44 1 0.81021400 0.68439600 0.12653900 1.0
Cu Cu45 1 0.31560400 0.18978600 0.87346100 1.0
Cu Cu46 1 0.31560400 0.18978600 0.12653900 1.0
Cu Cu47 1 0.81021400 0.68439600 0.87346100 1.0
Cu Cu48 1 0.06246800 0.18808700 0.50000000 1.0
Cu Cu49 1 0.81191300 0.93753200 0.50000000 1.0
Cu Cu50 1 0.06332600 0.68618400 0.00000000 1.0
Cu Cu51 1 0.31381600 0.93667400 0.00000000 1.0
Cu Cu52 1 0.06267000 0.68198400 0.25465200 1.0
Cu Cu53 1 0.31801600 0.93733000 0.74534800 1.0
Cu Cu54 1 0.31801600 0.93733000 0.25465200 1.0
Cu Cu55 1 0.06267000 0.68198400 0.74534800 1.0
Cu Cu56 1 0.31267800 0.43800800 0.25022400 1.0
Cu Cu57 1 0.56199200 0.68732200 0.74977600 1.0
Cu Cu58 1 0.56199200 0.68732200 0.25022400 1.0
Cu Cu59 1 0.31267800 0.43800800 0.74977600 1.0
Cu Cu60 1 0.06273900 0.93726100 0.38105600 1.0
Cu Cu61 1 0.06273900 0.93726100 0.61894400 1.0
Cu Cu62 1 0.31320200 0.43728900 0.50000000 1.0
Cu Cu63 1 0.56271100 0.68679800 0.50000000 1.0
O O64 1 0.00255100 0.99744900 0.00000000 1.0