V2Cd3(GeO4)3
高熵材料 HEAMP-ID: mp-1207985 · 空间群: Ia-3d (#230)
基础信息
化学式
V2Cd3(GeO4)3
MP-ID
mp-1207985
元素数
4
位点数
80
密度
5.7536
g/cm³
体积
980.16
ų
晶胞参数 a
10.8386
Å
晶胞参数 b
10.8386
Å
晶胞参数 c
10.8386
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
Ia-3d
点群
m-3m
晶体系统
Cubic
Bravais 格子
cI
稳定性
No
堆积分数
0.6802
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 22）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.36 | 5.1094 | 3.2 | (1,1,0) |
| 20.07 | 4.4248 | 6.4 | (2,0,0) |
| 26.65 | 3.3449 | 2.0 | (2,1,0) |
| 28.53 | 3.1288 | 23.6 | (2,2,-2) |
| 31.98 | 2.7985 | 100.0 | (3,1,-1) |
| 35.13 | 2.5547 | 30.4 | (2,2,0) |
| 36.61 | 2.4545 | 1.9 | (3,1,0) |
| 39.44 | 2.2850 | 4.7 | (3,2,-1) |
| 40.79 | 2.2124 | 3.0 | (4,0,0) |
| 44.63 | 2.0303 | 6.0 | (3,2,0) |
| 50.52 | 1.8064 | 16.6 | (2,2,2) |
| 52.74 | 1.7356 | 28.7 | (5,1,-1) |
| 53.83 | 1.7031 | 1.3 | (4,1,1) |
| 54.90 | 1.6724 | 28.4 | (4,2,0) |
| 59.05 | 1.5644 | 11.9 | (4,4,-4) |
| 66.86 | 1.3993 | 6.9 | (6,2,-2) |
| 68.74 | 1.3655 | 20.6 | (5,3,-1) |
| 70.60 | 1.3341 | 5.6 | (4,2,2) |
| 77.83 | 1.2272 | 2.6 | (6,2,0) |
| 83.12 | 1.1620 | 18.9 | (5,3,1) |
| 84.87 | 1.1425 | 7.2 | (6,4,-2) |
| 88.36 | 1.1062 | 8.4 | (8,0,0) |
能量属性
形成能/原子
-2.00184
eV/atom
能量/原子
-6.71647
eV/atom
凸包距离
0.0441
eV/atom
未修正能量
-6.1343
eV/atom
体积/原子
12.25
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
Yes
总磁矩
16.0000
μB
磁有序
FM
磁性位点数
8
磁化强度/体积
0.016320
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
1.1059
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.1944
J/mol·K
Ω 参数
5.4328
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
42.295%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8129
越小混合越稳定
VEC
5.300
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.883
kJ/mol 且负值为放热混合
熵归一化
0.7977
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-1207985
参考引用
The crystal structure and related material properties of V2Cd3(GeO4)3 were obtained from the Materials Project database (MP-ID: mp-1207985, 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_V2Cd3(GeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83857989
_cell_length_b 10.83857989
_cell_length_c 10.83857989
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2Cd3(GeO4)3
_chemical_formula_sum 'V8 Cd12 Ge12 O48'
_cell_volume 980.15612717
_cell_formula_units_Z 4
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 -0.00000000 -0.00000000 -0.00000000 1.0
V V1 1 0.50000000 -0.00000000 0.50000000 1.0
V V2 1 0.50000000 0.50000000 -0.00000000 1.0
V V3 1 -0.00000000 -0.00000000 0.50000000 1.0
V V4 1 -0.00000000 0.50000000 0.50000000 1.0
V V5 1 0.50000000 0.50000000 0.50000000 1.0
V V6 1 0.50000000 -0.00000000 -0.00000000 1.0
V V7 1 -0.00000000 0.50000000 -0.00000000 1.0
Cd Cd8 1 0.87500000 0.62500000 0.75000000 1.0
Cd Cd9 1 0.12500000 0.37500000 0.25000000 1.0
Cd Cd10 1 0.62500000 0.87500000 0.25000000 1.0
Cd Cd11 1 0.62500000 0.75000000 0.87500000 1.0
Cd Cd12 1 0.87500000 0.25000000 0.62500000 1.0
Cd Cd13 1 0.37500000 0.12500000 0.75000000 1.0
Cd Cd14 1 0.37500000 0.25000000 0.12500000 1.0
Cd Cd15 1 0.12500000 0.75000000 0.37500000 1.0
Cd Cd16 1 0.75000000 0.87500000 0.62500000 1.0
Cd Cd17 1 0.25000000 0.12500000 0.37500000 1.0
Cd Cd18 1 0.25000000 0.62500000 0.87500000 1.0
Cd Cd19 1 0.75000000 0.37500000 0.12500000 1.0
Ge Ge20 1 0.62500000 0.37500000 0.75000000 1.0
Ge Ge21 1 0.37500000 0.62500000 0.25000000 1.0
Ge Ge22 1 0.87500000 0.12500000 0.25000000 1.0
Ge Ge23 1 0.37500000 0.75000000 0.62500000 1.0
Ge Ge24 1 0.62500000 0.25000000 0.37500000 1.0
Ge Ge25 1 0.12500000 0.87500000 0.75000000 1.0
Ge Ge26 1 0.12500000 0.25000000 0.87500000 1.0
Ge Ge27 1 0.87500000 0.75000000 0.12500000 1.0
Ge Ge28 1 0.75000000 0.62500000 0.37500000 1.0
Ge Ge29 1 0.25000000 0.37500000 0.62500000 1.0
Ge Ge30 1 0.25000000 0.87500000 0.12500000 1.0
Ge Ge31 1 0.75000000 0.12500000 0.87500000 1.0
O O32 1 0.70094123 0.61973700 0.51577510 1.0
O O33 1 0.29905877 0.38026300 0.48422490 1.0
O O34 1 0.79905877 0.81483387 0.41879577 1.0
O O35 1 0.39603810 0.88026300 0.08120423 1.0
O O36 1 0.61973700 0.51577510 0.70094123 1.0
O O37 1 0.70094123 0.08120423 0.68516613 1.0
O O38 1 0.20094123 0.18516613 0.58120423 1.0
O O39 1 0.60396190 0.11973700 0.91879577 1.0
O O40 1 0.38026300 0.48422490 0.29905877 1.0
O O41 1 0.29905877 0.91879577 0.31483387 1.0
O O42 1 0.10396190 0.68516613 0.98422490 1.0
O O43 1 0.81483387 0.41879577 0.79905877 1.0
O O44 1 0.79905877 0.98422490 0.88026300 1.0
O O45 1 0.89603810 0.31483387 0.01577510 1.0
O O46 1 0.18516613 0.58120423 0.20094123 1.0
O O47 1 0.20094123 0.01577510 0.11973700 1.0
O O48 1 0.88026300 0.08120423 0.39603810 1.0
O O49 1 0.39603810 0.51577510 0.81483387 1.0
O O50 1 0.11973700 0.91879577 0.60396190 1.0
O O51 1 0.60396190 0.48422490 0.18516613 1.0
O O52 1 0.68516613 0.98422490 0.10396190 1.0
O O53 1 0.10396190 0.41879577 0.61973700 1.0
O O54 1 0.31483387 0.01577510 0.89603810 1.0
O O55 1 0.89603810 0.58120423 0.38026300 1.0
O O56 1 0.51577510 0.70094123 0.61973700 1.0
O O57 1 0.61973700 0.10396190 0.41879577 1.0
O O58 1 0.48422490 0.29905877 0.38026300 1.0
O O59 1 0.38026300 0.89603810 0.58120423 1.0
O O60 1 0.08120423 0.39603810 0.88026300 1.0
O O61 1 0.88026300 0.79905877 0.98422490 1.0
O O62 1 0.91879577 0.60396190 0.11973700 1.0
O O63 1 0.11973700 0.20094123 0.01577510 1.0
O O64 1 0.98422490 0.10396190 0.68516613 1.0
O O65 1 0.68516613 0.70094123 0.08120423 1.0
O O66 1 0.01577510 0.89603810 0.31483387 1.0
O O67 1 0.31483387 0.29905877 0.91879577 1.0
O O68 1 0.41879577 0.79905877 0.81483387 1.0
O O69 1 0.81483387 0.39603810 0.51577510 1.0
O O70 1 0.58120423 0.20094123 0.18516613 1.0
O O71 1 0.18516613 0.60396190 0.48422490 1.0
O O72 1 0.08120423 0.68516613 0.70094123 1.0
O O73 1 0.91879577 0.31483387 0.29905877 1.0
O O74 1 0.98422490 0.88026300 0.79905877 1.0
O O75 1 0.01577510 0.11973700 0.20094123 1.0
O O76 1 0.41879577 0.61973700 0.10396190 1.0
O O77 1 0.58120423 0.38026300 0.89603810 1.0
O O78 1 0.51577510 0.81483387 0.39603810 1.0
O O79 1 0.48422490 0.18516613 0.60396190 1.0
