Cu6Bi(AsO7)3
高熵材料 HEAMP-ID: mp-1213474 · 空间群: P6_3/m (#176)
基础信息
化学式
Cu6Bi(AsO7)3
MP-ID
mp-1213474
元素数
4
位点数
62
密度
3.9606
g/cm³
体积
965.16
ų
晶胞参数 a
13.8826
Å
晶胞参数 b
13.8826
Å
晶胞参数 c
5.7827
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_3/m
点群
6/m
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
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 |
|---|---|---|---|
| 7.35 | 12.0227 | 100.0 | (1,0,-1,0) |
| 12.75 | 6.9413 | 3.0 | (2,-1,-1,0) |
| 19.54 | 4.5442 | 7.8 | (3,-1,-2,0) |
| 19.98 | 4.4429 | 2.5 | (2,-1,-1,1) |
| 21.32 | 4.1675 | 11.7 | (2,0,-2,1) |
| 22.18 | 4.0076 | 5.8 | (3,0,-3,0) |
| 24.92 | 3.5730 | 24.4 | (3,-1,-2,1) |
| 26.74 | 3.3345 | 6.9 | (4,-1,-3,0) |
| 29.72 | 3.0057 | 10.0 | (4,0,-4,0) |
| 30.03 | 2.9758 | 6.7 | (4,-2,-2,1) |
| 30.96 | 2.8887 | 10.4 | (4,-1,-3,1) |
| 32.46 | 2.7582 | 7.0 | (5,-2,-3,0) |
| 33.58 | 2.6690 | 6.2 | (2,-1,-1,2) |
| 33.60 | 2.6669 | 1.3 | (4,0,-4,1) |
| 34.18 | 2.6236 | 13.4 | (5,-1,-4,0) |
| 36.08 | 2.4895 | 6.4 | (5,-2,-3,1) |
| 36.85 | 2.4394 | 17.5 | (3,-1,-2,2) |
| 40.61 | 2.2215 | 2.3 | (4,-2,-2,2) |
| 41.33 | 2.1845 | 2.3 | (4,-1,-3,2) |
| 41.83 | 2.1593 | 2.9 | (6,-1,-5,0) |
| 42.76 | 2.1147 | 3.9 | (6,-2,-4,1) |
| 45.25 | 2.0038 | 1.1 | (6,0,-6,0) |
| 45.45 | 1.9957 | 1.7 | (5,-2,-3,2) |
| 45.91 | 1.9765 | 1.7 | (7,-3,-4,0) |
能量属性
形成能/原子
-0.80212
eV/atom
能量/原子
-5.52479
eV/atom
凸包距离
0.3105
eV/atom
未修正能量
-5.0594
eV/atom
体积/原子
15.57
ų
c/a 比
0.4165
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
16.3559
μB
磁有序
FM
磁性位点数
24
磁化强度/体积
0.016950
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
O · 0.677
元素家族
Metalloid-Nonmetal
溶质分数
0.323
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9185
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.6361
J/mol·K
Ω 参数
32.3352
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
39.448%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6788
越小混合越稳定
VEC
5.290
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.100
kJ/mol 且负值为放热混合
熵归一化
0.6625
固溶体倾向
0
相趋势
IM
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-1213474
参考引用
The crystal structure and related material properties of Cu6Bi(AsO7)3 were obtained from the Materials Project database (MP-ID: mp-1213474, 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_Cu6Bi(AsO7)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.88259617
_cell_length_b 13.88259617
_cell_length_c 5.78265600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000080
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu6Bi(AsO7)3
_chemical_formula_sum 'Cu12 Bi2 As6 O42'
_cell_volume 965.16011626
_cell_formula_units_Z 2
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 0.68684100 0.09813400 0.99834400 1.0
Cu Cu1 1 0.31315900 0.90186600 0.00165600 1.0
Cu Cu2 1 0.41129400 0.31315900 0.99834400 1.0
Cu Cu3 1 0.31315900 0.90186600 0.49834400 1.0
Cu Cu4 1 0.58870600 0.68684100 0.00165600 1.0
Cu Cu5 1 0.68684100 0.09813400 0.50165600 1.0
Cu Cu6 1 0.90186600 0.58870600 0.99834400 1.0
Cu Cu7 1 0.58870600 0.68684100 0.49834400 1.0
Cu Cu8 1 0.09813400 0.41129400 0.00165600 1.0
Cu Cu9 1 0.41129400 0.31315900 0.50165600 1.0
Cu Cu10 1 0.09813400 0.41129400 0.49834400 1.0
Cu Cu11 1 0.90186600 0.58870600 0.50165600 1.0
Bi Bi12 1 0.33333300 0.66666700 0.75000000 1.0
Bi Bi13 1 0.66666700 0.33333300 0.25000000 1.0
As As14 1 0.85155500 0.34363100 0.75000000 1.0
As As15 1 0.14844500 0.65636900 0.25000000 1.0
As As16 1 0.49207600 0.14844500 0.75000000 1.0
As As17 1 0.50792400 0.85155500 0.25000000 1.0
As As18 1 0.65636900 0.50792400 0.75000000 1.0
As As19 1 0.34363100 0.49207600 0.25000000 1.0
O O20 1 0.95517900 0.11921200 0.75000000 1.0
O O21 1 0.04482100 0.88078800 0.25000000 1.0
O O22 1 0.16403300 0.04482100 0.75000000 1.0
O O23 1 0.83596700 0.95517900 0.25000000 1.0
O O24 1 0.88078800 0.83596700 0.75000000 1.0
O O25 1 0.11921200 0.16403300 0.25000000 1.0
O O26 1 0.55793400 0.74778000 0.75000000 1.0
O O27 1 0.44206600 0.25222000 0.25000000 1.0
O O28 1 0.18984600 0.44206600 0.75000000 1.0
O O29 1 0.81015400 0.55793400 0.25000000 1.0
O O30 1 0.25222000 0.81015400 0.75000000 1.0
O O31 1 0.74778000 0.18984600 0.25000000 1.0
O O32 1 0.63144700 0.00712400 0.75000000 1.0
O O33 1 0.36855300 0.99287600 0.25000000 1.0
O O34 1 0.37567700 0.36855300 0.75000000 1.0
O O35 1 0.62432300 0.63144700 0.25000000 1.0
O O36 1 0.99287600 0.62432300 0.75000000 1.0
O O37 1 0.00712400 0.37567700 0.25000000 1.0
O O38 1 0.99396900 0.38385000 0.75000000 1.0
O O39 1 0.00603100 0.61615000 0.25000000 1.0
O O40 1 0.38988100 0.00603100 0.75000000 1.0
O O41 1 0.61011900 0.99396900 0.25000000 1.0
O O42 1 0.61615000 0.61011900 0.75000000 1.0
O O43 1 0.38385000 0.38988100 0.25000000 1.0
O O44 1 0.82283900 0.39525400 0.99039300 1.0
O O45 1 0.17716100 0.60474600 0.00960700 1.0
O O46 1 0.57241500 0.17716100 0.99039300 1.0
O O47 1 0.17716100 0.60474600 0.49039300 1.0
O O48 1 0.42758500 0.82283900 0.00960700 1.0
O O49 1 0.82283900 0.39525400 0.50960700 1.0
O O50 1 0.60474600 0.42758500 0.99039300 1.0
O O51 1 0.42758500 0.82283900 0.49039300 1.0
O O52 1 0.39525400 0.57241500 0.00960700 1.0
O O53 1 0.57241500 0.17716100 0.50960700 1.0
O O54 1 0.39525400 0.57241500 0.49039300 1.0
O O55 1 0.60474600 0.42758500 0.50960700 1.0
O O56 1 0.78370200 0.19538900 0.75000000 1.0
O O57 1 0.21629800 0.80461100 0.25000000 1.0
O O58 1 0.41168700 0.21629800 0.75000000 1.0
O O59 1 0.58831300 0.78370200 0.25000000 1.0
O O60 1 0.80461100 0.58831300 0.75000000 1.0
O O61 1 0.19538900 0.41168700 0.25000000 1.0
