VCu2BiO6
高熵材料 HEA空间群: P2_1/c (#14)
基础信息
化学式
VCu2BiO6
MP-ID
mp-699707
元素数
4
位点数
120
密度
6.0848
g/cm³
体积
1,581.75
ų
晶胞参数 a
7.8896
Å
晶胞参数 b
13.6854
Å
晶胞参数 c
16.4786
Å
α 角
62.75
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_1/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
稳定性
No
堆积分数
-
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 |
|---|---|---|---|
| 10.88 | 8.1330 | 1.0 | (0,1,2) |
| 13.23 | 6.6901 | 73.7 | (1,1,1) |
| 14.03 | 6.3108 | 44.4 | (0,2,2) |
| 16.01 | 5.5369 | 1.4 | (1,1,-1) |
| 18.00 | 4.9282 | 1.7 | (1,2,2) |
| 20.20 | 4.3965 | 2.7 | (1,1,-2) |
| 21.40 | 4.1522 | 18.3 | (1,0,3) |
| 21.40 | 4.1514 | 25.6 | (1,2,-1) |
| 21.91 | 4.0570 | 19.2 | (0,1,4) |
| 21.92 | 4.0555 | 12.8 | (0,3,0) |
| 22.54 | 3.9448 | 29.3 | (2,0,0) |
| 22.87 | 3.8892 | 1.8 | (1,3,1) |
| 22.88 | 3.8863 | 1.1 | (0,2,-2) |
| 23.63 | 3.7652 | 1.1 | (2,1,1) |
| 26.65 | 3.3450 | 4.4 | (2,2,2) |
| 27.78 | 3.2118 | 4.8 | (1,3,-1) |
| 28.21 | 3.1634 | 1.2 | (2,1,-2) |
| 28.28 | 3.1554 | 27.3 | (0,4,4) |
| 28.49 | 3.1333 | 1.7 | (0,1,-4) |
| 28.85 | 3.0944 | 5.0 | (1,4,3) |
| 29.10 | 3.0686 | 1.1 | (2,0,3) |
| 29.10 | 3.0683 | 1.0 | (2,2,-1) |
| 29.38 | 3.0401 | 98.7 | (1,2,5) |
| 29.39 | 3.0392 | 95.3 | (1,4,1) |
能量属性
形成能/原子
-1.59923
eV/atom
能量/原子
-6.68524
eV/atom
凸包距离
0.0704
eV/atom
未修正能量
-6.1030
eV/atom
体积/原子
13.18
ų
c/a 比
2.0887
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
0.9186
μB
磁有序
FM
磁性位点数
16
磁化强度/体积
0.000580
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 · 0.600
元素家族
Metalloid-Nonmetal
溶质分数
0.400
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
1.0889
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.0531
J/mol·K
Ω 参数
3.3334
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
42.722%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.7781
越小混合越稳定
VEC
5.600
价电子浓度，影响相稳定性
混合焓 ΔH_mix
1.568
kJ/mol 且负值为放热混合
熵归一化
0.7855
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-699707
参考引用
The crystal structure and related material properties of VCu2BiO6 were obtained from the Materials Project database (MP-ID: mp-699707, 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_VCu2BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88955600
_cell_length_b 13.68536400
_cell_length_c 16.47856605
_cell_angle_alpha 62.75000998
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCu2BiO6
_chemical_formula_sum 'V12 Cu24 Bi12 O72'
_cell_volume 1581.75241863
_cell_formula_units_Z 12
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
V V0 1 0.52159200 0.37545400 0.31582400 1.0
V V1 1 0.97823100 0.72953000 0.45919000 1.0
V V2 1 0.49590700 0.96186500 0.34659700 1.0
V V3 1 0.00409300 0.96186500 0.84659700 1.0
V V4 1 0.47840800 0.62454600 0.68417600 1.0
V V5 1 0.52176900 0.72953000 0.95919000 1.0
V V6 1 0.02176900 0.27047000 0.54081000 1.0
V V7 1 0.02159200 0.62454600 0.18417600 1.0
V V8 1 0.99590700 0.03813500 0.15340300 1.0
V V9 1 0.47823100 0.27047000 0.04081000 1.0
V V10 1 0.50409300 0.03813500 0.65340300 1.0
V V11 1 0.97840800 0.37545400 0.81582400 1.0
Cu Cu12 1 0.18849400 0.86802600 0.05617200 1.0
Cu Cu13 1 0.18336800 0.52593200 0.39801100 1.0
Cu Cu14 1 0.81663200 0.47406800 0.60198900 1.0
Cu Cu15 1 0.79237800 0.19835500 0.73286800 1.0
Cu Cu16 1 0.19660000 0.20631300 0.74007700 1.0
Cu Cu17 1 0.31525700 0.13948500 0.44825600 1.0
Cu Cu18 1 0.31663200 0.52593200 0.89801100 1.0
Cu Cu19 1 0.20762200 0.80164500 0.26713200 1.0
Cu Cu20 1 0.68336800 0.47406800 0.10198900 1.0
Cu Cu21 1 0.68474300 0.86051500 0.55174400 1.0
Cu Cu22 1 0.30340000 0.20631300 0.24007700 1.0
Cu Cu23 1 0.31150600 0.86802600 0.55617200 1.0
Cu Cu24 1 0.80340000 0.79368700 0.25992300 1.0
Cu Cu25 1 0.81150600 0.13197400 0.94382800 1.0
Cu Cu26 1 0.68849400 0.13197400 0.44382800 1.0
Cu Cu27 1 0.18474300 0.13948500 0.94825600 1.0
Cu Cu28 1 0.81965600 0.51997400 0.39589000 1.0
Cu Cu29 1 0.18034400 0.48002600 0.60411000 1.0
Cu Cu30 1 0.69660000 0.79368700 0.75992300 1.0
Cu Cu31 1 0.29237800 0.80164500 0.76713200 1.0
Cu Cu32 1 0.68034400 0.51997400 0.89589000 1.0
Cu Cu33 1 0.31965600 0.48002600 0.10411000 1.0
Cu Cu34 1 0.70762200 0.19835500 0.23286800 1.0
Cu Cu35 1 0.81525700 0.86051500 0.05174400 1.0
Bi Bi36 1 0.48534300 0.34307200 0.56104400 1.0
Bi Bi37 1 0.51465700 0.65692800 0.43895600 1.0
Bi Bi38 1 0.01388800 0.03181800 0.37803000 1.0
Bi Bi39 1 0.51388800 0.96818200 0.12197000 1.0
Bi Bi40 1 0.51579300 0.33854800 0.78708700 1.0
Bi Bi41 1 0.48420700 0.66145200 0.21291300 1.0
Bi Bi42 1 0.01465700 0.34307200 0.06104400 1.0
Bi Bi43 1 0.98611200 0.96818200 0.62197000 1.0
Bi Bi44 1 0.48611200 0.03181800 0.87803000 1.0
Bi Bi45 1 0.98534300 0.65692800 0.93895600 1.0
Bi Bi46 1 0.01579300 0.66145200 0.71291300 1.0
Bi Bi47 1 0.98420700 0.33854800 0.28708700 1.0
O O48 1 0.50013800 0.76991400 0.83818500 1.0
O O49 1 0.68020100 0.95348300 0.69512500 1.0
O O50 1 0.72051600 0.76647100 0.97630900 1.0
O O51 1 0.12928900 0.43275800 0.85438100 1.0
O O52 1 0.32061300 0.34713200 0.67134100 1.0
O O53 1 0.87036700 0.20257400 0.51186500 1.0
O O54 1 0.77948400 0.76647100 0.47630900 1.0
O O55 1 0.32642400 0.95843900 0.69911100 1.0
O O56 1 0.00559100 0.56553300 0.30556700 1.0
O O57 1 0.98884800 0.14556400 0.18407000 1.0
O O58 1 0.50373300 0.58441700 0.02982500 1.0
O O59 1 0.17446200 0.00529200 0.50212600 1.0
O O60 1 0.99986200 0.76991400 0.33818500 1.0
O O61 1 0.18020100 0.04651700 0.80487500 1.0
O O62 1 0.67637400 0.34166600 0.67082800 1.0
O O63 1 0.00373300 0.41558300 0.47017500 1.0
O O64 1 0.99440900 0.43446700 0.69443300 1.0
O O65 1 0.77996500 0.40506100 0.84275900 1.0
O O66 1 0.33793900 0.81790500 0.16075300 1.0
O O67 1 0.99862500 0.22892500 0.86563300 1.0
O O68 1 0.62928900 0.56724200 0.64561900 1.0
O O69 1 0.82642400 0.04156100 0.80088900 1.0
O O70 1 0.81979900 0.95348300 0.19512500 1.0
O O71 1 0.50137500 0.22892500 0.36563300 1.0
O O72 1 0.87071100 0.56724200 0.14561900 1.0
O O73 1 0.22051600 0.23352900 0.52369100 1.0
O O74 1 0.62963300 0.20257400 0.01186500 1.0
O O75 1 0.50559100 0.43446700 0.19443300 1.0
O O76 1 0.82553800 0.99470800 0.49787400 1.0
O O77 1 0.00137500 0.77107500 0.13436700 1.0
O O78 1 0.17537100 0.50303700 0.00182600 1.0
O O79 1 0.72003500 0.40506100 0.34275900 1.0
O O80 1 0.12963300 0.79742600 0.48813500 1.0
O O81 1 0.83793900 0.18209500 0.33924700 1.0
O O82 1 0.00013800 0.23008600 0.66181500 1.0
O O83 1 0.82362600 0.34166600 0.17082800 1.0
O O84 1 0.00618300 0.91047200 0.96713700 1.0
O O85 1 0.82061300 0.65286800 0.82865900 1.0
O O86 1 0.17357600 0.95843900 0.19911100 1.0
O O87 1 0.32553800 0.00529200 0.00212600 1.0
O O88 1 0.83613200 0.81176100 0.65529600 1.0
O O89 1 0.22003500 0.59493900 0.15724100 1.0
O O90 1 0.48884800 0.85443600 0.31593000 1.0
O O91 1 0.49986200 0.23008600 0.16181500 1.0
O O92 1 0.17938700 0.34713200 0.17134100 1.0
O O93 1 0.99381700 0.08952800 0.03286300 1.0
O O94 1 0.49626700 0.41558300 0.97017500 1.0
O O95 1 0.27948400 0.23352900 0.02369100 1.0
O O96 1 0.37036700 0.79742600 0.98813500 1.0
O O97 1 0.67446200 0.99470800 0.99787400 1.0
O O98 1 0.16206100 0.81790500 0.66075300 1.0
O O99 1 0.99626700 0.58441700 0.52982500 1.0
O O100 1 0.82462900 0.49696300 0.99817400 1.0
O O101 1 0.67537100 0.49696300 0.49817400 1.0
O O102 1 0.66206100 0.18209500 0.83924700 1.0
O O103 1 0.32462900 0.50303700 0.50182600 1.0
O O104 1 0.67938700 0.65286800 0.32865900 1.0
O O105 1 0.33613200 0.18823900 0.84470400 1.0
O O106 1 0.31979900 0.04651700 0.30487500 1.0
O O107 1 0.51115200 0.14556400 0.68407000 1.0
O O108 1 0.16386800 0.18823900 0.34470400 1.0
O O109 1 0.01115200 0.85443600 0.81593000 1.0
O O110 1 0.37071100 0.43275800 0.35438100 1.0
O O111 1 0.17637400 0.65833400 0.82917200 1.0
O O112 1 0.49381700 0.91047200 0.46713700 1.0
O O113 1 0.50618300 0.08952800 0.53286300 1.0
O O114 1 0.32362600 0.65833400 0.32917200 1.0
O O115 1 0.49862500 0.77107500 0.63436700 1.0
O O116 1 0.49440900 0.56553300 0.80556700 1.0
O O117 1 0.27996500 0.59493900 0.65724100 1.0
O O118 1 0.66386800 0.81176100 0.15529600 1.0
O O119 1 0.67357600 0.04156100 0.30088900 1.0
