基础信息
化学式
V3Pb5O12
MP-ID
mp-1208438
元素数
3
位点数
40
密度
6.6217
g/cm³
体积
692.54
ų
晶胞参数 a
10.3423
Å
晶胞参数 b
10.3423
Å
晶胞参数 c
7.4763
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 |
|---|---|---|---|
| 9.88 | 8.9567 | 4.4 | (1,0,-1,0) |
| 9.88 | 8.9567 | 2.2 | (1,-1,0,0) |
| 17.15 | 5.1711 | 2.6 | (2,-1,-1,0) |
| 19.83 | 4.4783 | 37.0 | (2,0,-2,0) |
| 20.89 | 4.2529 | 39.1 | (2,-1,-1,1) |
| 23.15 | 3.8418 | 2.3 | (2,0,-2,1) |
| 23.80 | 3.7381 | 10.4 | (0,0,0,2) |
| 25.83 | 3.4497 | 34.6 | (1,0,-1,2) |
| 26.33 | 3.3853 | 44.5 | (3,-1,-2,0) |
| 28.95 | 3.0839 | 99.1 | (3,-1,-2,1) |
| 29.48 | 3.0295 | 100.0 | (2,-1,-1,2) |
| 29.93 | 2.9856 | 63.5 | (3,0,-3,0) |
| 31.17 | 2.8698 | 2.3 | (2,0,-2,2) |
| 32.29 | 2.7727 | 1.0 | (3,0,-3,1) |
| 34.69 | 2.5856 | 1.8 | (4,-2,-2,0) |
| 35.78 | 2.5093 | 1.1 | (3,-1,-2,2) |
| 38.18 | 2.3574 | 1.5 | (4,-1,-3,1) |
| 38.59 | 2.3328 | 2.0 | (3,0,-3,2) |
| 40.17 | 2.2450 | 13.9 | (2,-1,-1,3) |
| 40.28 | 2.2392 | 6.5 | (4,0,-4,0) |
| 42.51 | 2.1265 | 40.0 | (4,-2,-2,2) |
| 43.75 | 2.0690 | 22.1 | (4,-1,-3,2) |
| 44.07 | 2.0548 | 11.2 | (5,-2,-3,0) |
| 45.18 | 2.0069 | 32.8 | (3,-1,-2,3) |
能量属性
形成能/原子
-1.99700
eV/atom
能量/原子
-7.25653
eV/atom
凸包距离
0.0402
eV/atom
未修正能量
-6.5893
eV/atom
体积/原子
17.31
ų
c/a 比
0.7229
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
2.0030
μB
磁有序
FM
磁性位点数
6
磁化强度/体积
0.002890
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
N/A
溶质分数
0.400
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.552
家族
O-rich Multi-Component
基质元素
O · 0.600
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-1208438
参考引用
The crystal structure and related material properties of V3Pb5O12 were obtained from the Materials Project database (MP-ID: mp-1208438, 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_V3Pb5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.34226952
_cell_length_b 10.34226952
_cell_length_c 7.47625100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999694
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3Pb5O12
_chemical_formula_sum 'V6 Pb10 O24'
_cell_volume 692.54216668
_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
V V0 1 0.39580600 0.01697400 0.25000000 1.0
V V1 1 0.60419400 0.98302600 0.75000000 1.0
V V2 1 0.98302600 0.37883200 0.25000000 1.0
V V3 1 0.01697400 0.62116800 0.75000000 1.0
V V4 1 0.62116800 0.60419400 0.25000000 1.0
V V5 1 0.37883200 0.39580600 0.75000000 1.0
Pb Pb6 1 0.25682700 0.25195800 0.25000000 1.0
Pb Pb7 1 0.74317300 0.74804200 0.75000000 1.0
Pb Pb8 1 0.74804200 0.00486900 0.25000000 1.0
Pb Pb9 1 0.25195800 0.99513100 0.75000000 1.0
Pb Pb10 1 0.99513100 0.74317300 0.25000000 1.0
Pb Pb11 1 0.00486900 0.25682700 0.75000000 1.0
Pb Pb12 1 0.33333300 0.66666700 0.01005400 1.0
Pb Pb13 1 0.66666700 0.33333300 0.98994600 1.0
Pb Pb14 1 0.66666700 0.33333300 0.51005400 1.0
Pb Pb15 1 0.33333300 0.66666700 0.48994600 1.0
O O16 1 0.34286800 0.08239300 0.06404000 1.0
O O17 1 0.65713200 0.91760700 0.93596000 1.0
O O18 1 0.91760700 0.26047500 0.06404000 1.0
O O19 1 0.65713200 0.91760700 0.56404000 1.0
O O20 1 0.08239300 0.73952500 0.93596000 1.0
O O21 1 0.34286800 0.08239300 0.43596000 1.0
O O22 1 0.73952500 0.65713200 0.06404000 1.0
O O23 1 0.08239300 0.73952500 0.56404000 1.0
O O24 1 0.26047500 0.34286800 0.93596000 1.0
O O25 1 0.91760700 0.26047500 0.43596000 1.0
O O26 1 0.26047500 0.34286800 0.56404000 1.0
O O27 1 0.73952500 0.65713200 0.43596000 1.0
O O28 1 0.18178000 0.48794300 0.25000000 1.0
O O29 1 0.81822000 0.51205700 0.75000000 1.0
O O30 1 0.51205700 0.69383700 0.25000000 1.0
O O31 1 0.48794300 0.30616300 0.75000000 1.0
O O32 1 0.30616300 0.81822000 0.25000000 1.0
O O33 1 0.69383700 0.18178000 0.75000000 1.0
O O34 1 0.59559200 0.10469600 0.25000000 1.0
O O35 1 0.40440800 0.89530400 0.75000000 1.0
O O36 1 0.89530400 0.49089600 0.25000000 1.0
O O37 1 0.10469600 0.50910400 0.75000000 1.0
O O38 1 0.50910400 0.40440800 0.25000000 1.0
O O39 1 0.49089600 0.59559200 0.75000000 1.0
