V2H15(NO4)3
高熵材料 HEAMP-ID: mp-745257 · 空间群: P2_1/c (#14)
基础信息
化学式
V2H15(NO4)3
MP-ID
mp-745257
元素数
4
位点数
128
密度
1.4977
g/cm³
体积
1,556.71
ų
晶胞参数 a
10.8416
Å
晶胞参数 b
7.8711
Å
晶胞参数 c
18.2484
Å
α 角
88.50
°
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 |
|---|---|---|---|
| 9.49 | 9.3199 | 7.1 | (1,0,1) |
| 9.70 | 9.1211 | 8.6 | (0,0,2) |
| 11.25 | 7.8685 | 6.3 | (0,1,0) |
| 12.68 | 6.9796 | 74.9 | (1,0,2) |
| 13.91 | 6.3681 | 100.0 | (1,1,0) |
| 14.64 | 6.0522 | 20.3 | (1,1,1) |
| 14.67 | 6.0364 | 34.5 | (0,1,2) |
| 14.83 | 5.9731 | 8.1 | (1,1,-1) |
| 15.06 | 5.8824 | 65.6 | (0,1,-2) |
| 16.35 | 5.4208 | 4.6 | (2,0,0) |
| 16.72 | 5.3035 | 52.7 | (1,0,3) |
| 16.81 | 5.2740 | 2.8 | (1,1,2) |
| 17.06 | 5.1962 | 22.6 | (2,0,1) |
| 17.15 | 5.1704 | 3.7 | (1,1,-2) |
| 19.05 | 4.6599 | 11.4 | (2,0,2) |
| 19.98 | 4.4450 | 16.9 | (1,1,3) |
| 20.41 | 4.3521 | 10.8 | (1,1,-3) |
| 20.41 | 4.3510 | 4.4 | (2,1,1) |
| 22.04 | 4.0332 | 1.2 | (2,1,2) |
| 22.30 | 3.9863 | 1.8 | (2,1,-2) |
| 22.60 | 3.9342 | 18.5 | (0,2,0) |
| 22.79 | 3.9017 | 8.7 | (0,1,-4) |
| 24.24 | 3.6712 | 1.4 | (1,1,-4) |
| 24.44 | 3.6420 | 2.6 | (1,2,1) |
能量属性
形成能/原子
-0.85510
eV/atom
能量/原子
-5.65153
eV/atom
凸包距离
0.5346
eV/atom
未修正能量
-5.2877
eV/atom
体积/原子
12.16
ų
c/a 比
1.6832
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
No
总磁矩
0.0176
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
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 · 0.469
元素家族
Alkali-AlkEarth
溶质分数
0.531
间隙分数
0.094
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.1182
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.2966
J/mol·K
Ω 参数
0.5602
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
58.052%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6363
越小混合越稳定
VEC
2.750
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-2.813
kJ/mol 且负值为放热混合
熵归一化
0.8066
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-745257
参考引用
The crystal structure and related material properties of V2H15(NO4)3 were obtained from the Materials Project database (MP-ID: mp-745257, 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_V2H15(NO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.84156800
_cell_length_b 7.87113900
_cell_length_c 18.24841231
_cell_angle_alpha 88.50311806
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2H15(NO4)3
_chemical_formula_sum 'V8 H60 N12 O48'
_cell_volume 1556.70577204
_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 0.18719200 0.75937100 0.94756500 1.0
V V1 1 0.68719200 0.24062900 0.55243500 1.0
V V2 1 0.81280800 0.24062900 0.05243500 1.0
V V3 1 0.31280800 0.75937100 0.44756500 1.0
V V4 1 0.40712800 0.72562600 0.83003800 1.0
V V5 1 0.90712800 0.27437400 0.66996200 1.0
V V6 1 0.59287200 0.27437400 0.16996200 1.0
V V7 1 0.09287200 0.72562600 0.33003800 1.0
H H8 1 0.30834200 0.65355200 0.71388200 1.0
H H9 1 0.80834200 0.34644800 0.78611800 1.0
H H10 1 0.69165800 0.34644800 0.28611800 1.0
H H11 1 0.19165800 0.65355200 0.21388200 1.0
H H12 1 0.24800200 0.28429900 0.61635300 1.0
H H13 1 0.74800200 0.71570100 0.88364700 1.0
H H14 1 0.75199800 0.71570100 0.38364700 1.0
H H15 1 0.25199800 0.28429900 0.11635300 1.0
H H16 1 0.40720600 0.24590800 0.60698000 1.0
H H17 1 0.90720600 0.75409200 0.89302000 1.0
H H18 1 0.59279400 0.75409200 0.39302000 1.0
H H19 1 0.09279400 0.24590800 0.10698000 1.0
H H20 1 0.20548300 0.01845700 0.76759400 1.0
H H21 1 0.70548300 0.98154300 0.73240600 1.0
H H22 1 0.79451700 0.98154300 0.23240600 1.0
H H23 1 0.29451700 0.01845700 0.26759400 1.0
H H24 1 0.60066200 0.91110600 0.67173000 1.0
H H25 1 0.10066200 0.08889400 0.82827000 1.0
H H26 1 0.39933800 0.08889400 0.32827000 1.0
H H27 1 0.89933800 0.91110600 0.17173000 1.0
H H28 1 0.33983200 0.42499300 0.56124500 1.0
H H29 1 0.83983200 0.57500700 0.93875500 1.0
H H30 1 0.66016800 0.57500700 0.43875500 1.0
H H31 1 0.16016800 0.42499300 0.06124500 1.0
H H32 1 0.60873800 0.95372200 0.50050500 1.0
H H33 1 0.10873800 0.04627800 0.99949500 1.0
H H34 1 0.39126200 0.04627800 0.49949500 1.0
H H35 1 0.89126200 0.95372200 0.00050500 1.0
H H36 1 0.77254100 0.56136200 0.64340000 1.0
H H37 1 0.27254100 0.43863800 0.85660000 1.0
H H38 1 0.22745900 0.43863800 0.35660000 1.0
H H39 1 0.72745900 0.56136200 0.14340000 1.0
H H40 1 0.12489300 0.19722700 0.74682900 1.0
H H41 1 0.62489300 0.80277300 0.75317100 1.0
H H42 1 0.87510700 0.80277300 0.25317100 1.0
H H43 1 0.37510700 0.19722700 0.24682900 1.0
H H44 1 0.10002400 0.79808900 0.61651800 1.0
H H45 1 0.60002400 0.20191100 0.88348200 1.0
H H46 1 0.89997600 0.20191100 0.38348200 1.0
H H47 1 0.39997600 0.79808900 0.11651800 1.0
H H48 1 0.14595700 0.68241200 0.81327100 1.0
H H49 1 0.64595700 0.31758800 0.68672900 1.0
H H50 1 0.85404300 0.31758800 0.18672900 1.0
H H51 1 0.35404300 0.68241200 0.31327100 1.0
H H52 1 0.87140000 0.61834500 0.69727000 1.0
H H53 1 0.37140000 0.38165500 0.80273000 1.0
H H54 1 0.12860000 0.38165500 0.30273000 1.0
H H55 1 0.62860000 0.61834500 0.19727000 1.0
H H56 1 0.41405200 0.28682300 0.93259300 1.0
H H57 1 0.91405200 0.71317700 0.56740700 1.0
H H58 1 0.58594800 0.71317700 0.06740700 1.0
H H59 1 0.08594800 0.28682300 0.43259300 1.0
H H60 1 0.39919600 0.12662500 0.98508300 1.0
H H61 1 0.89919600 0.87337500 0.51491700 1.0
H H62 1 0.60080400 0.87337500 0.01491700 1.0
H H63 1 0.10080400 0.12662500 0.48508300 1.0
H H64 1 0.56353800 0.27100600 0.03041600 1.0
H H65 1 0.06353800 0.72899400 0.46958400 1.0
H H66 1 0.43646200 0.72899400 0.96958400 1.0
H H67 1 0.93646200 0.27100600 0.53041600 1.0
N N68 1 0.33040500 0.31446000 0.59314600 1.0
N N69 1 0.83040500 0.68554000 0.90685400 1.0
N N70 1 0.66959500 0.68554000 0.40685400 1.0
N N71 1 0.16959500 0.31446000 0.09314600 1.0
N N72 1 0.62535700 0.91677600 0.72546900 1.0
N N73 1 0.12535700 0.08322400 0.77453100 1.0
N N74 1 0.37464300 0.08322400 0.27453100 1.0
N N75 1 0.87464300 0.91677600 0.22546900 1.0
N N76 1 0.15688800 0.75676200 0.65998500 1.0
N N77 1 0.65688800 0.24323800 0.84001500 1.0
N N78 1 0.84311200 0.24323800 0.34001500 1.0
N N79 1 0.34311200 0.75676200 0.15998500 1.0
O O80 1 0.06834900 0.88925900 0.92308800 1.0
O O81 1 0.56834900 0.11074100 0.57691200 1.0
O O82 1 0.93165100 0.11074100 0.07691200 1.0
O O83 1 0.43165100 0.88925900 0.42308800 1.0
O O84 1 0.20968500 0.66311700 0.84987000 1.0
O O85 1 0.70968500 0.33688300 0.65013000 1.0
O O86 1 0.79031500 0.33688300 0.15013000 1.0
O O87 1 0.29031500 0.66311700 0.34987000 1.0
O O88 1 0.17269300 0.03249200 0.03913100 1.0
O O89 1 0.67269300 0.96750800 0.46086900 1.0
O O90 1 0.82730700 0.96750800 0.96086900 1.0
O O91 1 0.32730700 0.03249200 0.53913100 1.0
O O92 1 0.26725300 0.94208800 0.00325700 1.0
O O93 1 0.76725300 0.05791200 0.49674300 1.0
O O94 1 0.73274700 0.05791200 0.99674300 1.0
O O95 1 0.23274700 0.94208800 0.50325700 1.0
O O96 1 0.37564900 0.60792100 0.74496600 1.0
O O97 1 0.87564900 0.39207900 0.75503400 1.0
O O98 1 0.62435100 0.39207900 0.25503400 1.0
O O99 1 0.12435100 0.60792100 0.24496600 1.0
O O100 1 0.33918000 0.35474900 0.85181000 1.0
O O101 1 0.83918000 0.64525100 0.64819000 1.0
O O102 1 0.66082000 0.64525100 0.14819000 1.0
O O103 1 0.16082000 0.35474900 0.35181000 1.0
O O104 1 0.40602900 0.93771300 0.77083500 1.0
O O105 1 0.90602900 0.06228700 0.72916500 1.0
O O106 1 0.59397100 0.06228700 0.22916500 1.0
O O107 1 0.09397100 0.93771300 0.27083500 1.0
O O108 1 0.39080300 0.96589600 0.84424600 1.0
O O109 1 0.89080300 0.03410400 0.65575400 1.0
O O110 1 0.60919700 0.03410400 0.15575400 1.0
O O111 1 0.10919700 0.96589600 0.34424600 1.0
O O112 1 0.13556000 0.61421800 0.00611400 1.0
O O113 1 0.63556000 0.38578200 0.49388600 1.0
O O114 1 0.86444000 0.38578200 0.99388600 1.0
O O115 1 0.36444000 0.61421800 0.50611400 1.0
O O116 1 0.55211000 0.68070100 0.84293800 1.0
O O117 1 0.05211000 0.31929900 0.65706200 1.0
O O118 1 0.44789000 0.31929900 0.15706200 1.0
O O119 1 0.94789000 0.68070100 0.34293800 1.0
O O120 1 0.45446300 0.22209200 0.97335400 1.0
O O121 1 0.95446300 0.77790800 0.52664600 1.0
O O122 1 0.54553700 0.77790800 0.02664600 1.0
O O123 1 0.04553700 0.22209200 0.47335400 1.0
O O124 1 0.36765900 0.70298500 0.93438700 1.0
O O125 1 0.86765900 0.29701500 0.56561300 1.0
O O126 1 0.63234100 0.29701500 0.06561300 1.0
O O127 1 0.13234100 0.70298500 0.43438700 1.0
