VPH11O9
高熵材料 HEAMP-ID: mp-1366251 · 空间群: P4_3 (#78)
基础信息
化学式
VPH11O9
MP-ID
mp-1366251
元素数
4
位点数
88
密度
1.5348
g/cm³
体积
1,025.63
ų
晶胞参数 a
12.5740
Å
晶胞参数 b
12.5740
Å
晶胞参数 c
6.4870
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4_3
点群
4
晶体系统
Tetragonal
Bravais 格子
tP
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 |
|---|---|---|---|
| 9.95 | 8.8912 | 100.0 | (1,1,0) |
| 14.09 | 6.2870 | 11.2 | (2,0,0) |
| 15.37 | 5.7650 | 25.4 | (1,0,1) |
| 15.76 | 5.6233 | 76.3 | (2,1,0) |
| 16.92 | 5.2405 | 7.2 | (1,1,1) |
| 19.66 | 4.5146 | 3.5 | (2,0,1) |
| 20.91 | 4.2491 | 6.3 | (2,1,1) |
| 21.20 | 4.1913 | 7.8 | (3,0,0) |
| 22.36 | 3.9763 | 3.1 | (3,1,0) |
| 24.27 | 3.6671 | 2.1 | (2,2,1) |
| 25.30 | 3.5204 | 2.3 | (3,0,1) |
| 25.54 | 3.4874 | 11.6 | (3,2,0) |
| 26.29 | 3.3901 | 13.9 | (3,1,1) |
| 28.42 | 3.1407 | 30.5 | (1,0,2) |
| 29.07 | 3.0717 | 2.8 | (3,2,1) |
| 29.29 | 3.0496 | 14.5 | (4,1,0) |
| 29.31 | 3.0471 | 6.0 | (1,1,2) |
| 30.15 | 2.9637 | 5.0 | (3,3,0) |
| 31.63 | 2.8289 | 1.8 | (4,0,1) |
| 31.83 | 2.8116 | 2.2 | (4,2,0) |
| 31.85 | 2.8096 | 1.0 | (2,1,2) |
| 32.44 | 2.7599 | 6.5 | (4,1,1) |
| 34.22 | 2.6202 | 1.1 | (2,2,2) |
| 34.78 | 2.5797 | 3.0 | (4,2,1) |
能量属性
形成能/原子
-1.02454
eV/atom
能量/原子
-5.40535
eV/atom
凸包距离
0.5908
eV/atom
未修正能量
-5.0470
eV/atom
体积/原子
11.65
ų
c/a 比
0.5159
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
0.8643
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.000840
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
H · 0.500
元素家族
Alkali-AlkEarth
溶质分数
0.500
间隙分数
0.045
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9932
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.2577
J/mol·K
Ω 参数
9.0377
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
60.005%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6423
越小混合越稳定
VEC
2.591
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.131
kJ/mol 且负值为放热混合
熵归一化
0.7165
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-1366251
参考引用
The crystal structure and related material properties of VPH11O9 were obtained from the Materials Project database (MP-ID: mp-1366251, 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_VPH11O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.57399800
_cell_length_b 12.57399800
_cell_length_c 6.48701100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPH11O9
_chemical_formula_sum 'V4 P4 H44 O36'
_cell_volume 1025.63163570
_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 0.83020000 0.45219600 0.77335000 1.0
V V1 1 0.16980000 0.54780400 0.27335000 1.0
V V2 1 0.54780400 0.83020000 0.52335000 1.0
V V3 1 0.45219600 0.16980000 0.02335000 1.0
P P4 1 0.08675400 0.57328100 0.77183300 1.0
P P5 1 0.91324600 0.42671900 0.27183300 1.0
P P6 1 0.42671900 0.08675400 0.52183300 1.0
P P7 1 0.57328100 0.91324600 0.02183300 1.0
H H8 1 0.88488400 0.14175700 0.83088300 1.0
H H9 1 0.11511600 0.85824300 0.33088300 1.0
H H10 1 0.85824300 0.88488400 0.58088300 1.0
H H11 1 0.14175700 0.11511600 0.08088300 1.0
H H12 1 0.77231400 0.13889000 0.41837800 1.0
H H13 1 0.22768600 0.86111000 0.91837800 1.0
H H14 1 0.86111000 0.77231400 0.16837800 1.0
H H15 1 0.13889000 0.22768600 0.66837800 1.0
H H16 1 0.62715300 0.29365400 0.92180600 1.0
H H17 1 0.37284700 0.70634600 0.42180600 1.0
H H18 1 0.70634600 0.62715300 0.67180600 1.0
H H19 1 0.29365400 0.37284700 0.17180600 1.0
H H20 1 0.60966800 0.33423800 0.44468000 1.0
H H21 1 0.39033200 0.66576200 0.94468000 1.0
H H22 1 0.66576200 0.60966800 0.19468000 1.0
H H23 1 0.33423800 0.39033200 0.69468000 1.0
H H24 1 0.65742700 0.17330500 0.92102900 1.0
H H25 1 0.34257300 0.82669500 0.42102900 1.0
H H26 1 0.82669500 0.65742700 0.67102900 1.0
H H27 1 0.17330500 0.34257300 0.17102900 1.0
H H28 1 0.41620700 0.55736400 0.78361500 1.0
H H29 1 0.58379300 0.44263600 0.28361500 1.0
H H30 1 0.44263600 0.41620700 0.53361500 1.0
H H31 1 0.55736400 0.58379300 0.03361500 1.0
H H32 1 0.86676500 0.72072500 0.11080400 1.0
H H33 1 0.13323500 0.27927500 0.61080400 1.0
H H34 1 0.27927500 0.86676500 0.86080400 1.0
H H35 1 0.72072500 0.13323500 0.36080400 1.0
H H36 1 0.90427600 0.98518500 0.98165500 1.0
H H37 1 0.09572400 0.01481500 0.48165500 1.0
H H38 1 0.01481500 0.90427600 0.73165500 1.0
H H39 1 0.98518500 0.09572400 0.23165500 1.0
H H40 1 0.71041300 0.94973800 0.40600000 1.0
H H41 1 0.28958700 0.05026200 0.90600000 1.0
H H42 1 0.05026200 0.71041300 0.15600000 1.0
H H43 1 0.94973800 0.28958700 0.65600000 1.0
H H44 1 0.64255200 0.28411800 0.44211700 1.0
H H45 1 0.35744800 0.71588200 0.94211700 1.0
H H46 1 0.71588200 0.64255200 0.19211700 1.0
H H47 1 0.28411800 0.35744800 0.69211700 1.0
H H48 1 0.04457000 0.72600600 0.63431200 1.0
H H49 1 0.95543000 0.27399400 0.13431200 1.0
H H50 1 0.27399400 0.04457000 0.38431200 1.0
H H51 1 0.72600600 0.95543000 0.88431200 1.0
O O52 1 0.98000000 0.51552500 0.77278600 1.0
O O53 1 0.02000000 0.48447500 0.27278600 1.0
O O54 1 0.48447500 0.98000000 0.52278600 1.0
O O55 1 0.51552500 0.02000000 0.02278600 1.0
O O56 1 0.15337000 0.54798300 0.58203500 1.0
O O57 1 0.84663000 0.45201700 0.08203500 1.0
O O58 1 0.45201700 0.15337000 0.33203500 1.0
O O59 1 0.54798300 0.84663000 0.83203500 1.0
O O60 1 0.15067500 0.55928100 0.96972800 1.0
O O61 1 0.84932500 0.44071900 0.46972800 1.0
O O62 1 0.44071900 0.15067500 0.71972800 1.0
O O63 1 0.55928100 0.84932500 0.21972800 1.0
O O64 1 0.77597800 0.60906400 0.73509300 1.0
O O65 1 0.22402200 0.39093600 0.23509300 1.0
O O66 1 0.39093600 0.77597800 0.48509300 1.0
O O67 1 0.60906400 0.22402200 0.98509300 1.0
O O68 1 0.91304800 0.29510400 0.78999000 1.0
O O69 1 0.08695200 0.70489600 0.28999000 1.0
O O70 1 0.70489600 0.91304800 0.53999000 1.0
O O71 1 0.29510400 0.08695200 0.03999000 1.0
O O72 1 0.70988100 0.40184200 0.78921700 1.0
O O73 1 0.29011900 0.59815800 0.28921700 1.0
O O74 1 0.59815800 0.70988100 0.53921700 1.0
O O75 1 0.40184200 0.29011900 0.03921700 1.0
O O76 1 0.20441400 0.16061400 0.03012400 1.0
O O77 1 0.79558600 0.83938600 0.53012400 1.0
O O78 1 0.83938600 0.20441400 0.78012400 1.0
O O79 1 0.16061400 0.79558600 0.28012400 1.0
O O80 1 0.94141100 0.03514800 0.89107800 1.0
O O81 1 0.05858900 0.96485200 0.39107800 1.0
O O82 1 0.96485200 0.94141100 0.64107800 1.0
O O83 1 0.03514800 0.05858900 0.14107800 1.0
O O84 1 0.93932300 0.29898400 0.27338800 1.0
O O85 1 0.06067700 0.70101600 0.77338800 1.0
O O86 1 0.70101600 0.93932300 0.02338800 1.0
O O87 1 0.29898400 0.06067700 0.52338800 1.0
