VH8C2NO3
高熵材料 HEAMP-ID: mp-819752 · 空间群: P-1 (#2)
基础信息
化学式
VH8C2NO3
MP-ID
mp-819752
元素数
5
位点数
120
密度
1.6220
g/cm³
体积
1,187.81
ų
晶胞参数 a
11.0160
Å
晶胞参数 b
14.5148
Å
晶胞参数 c
7.5535
Å
α 角
100.30
°
β 角
91.60
°
γ 角
90.12
°
空间群
P-1
点群
-1
晶体系统
Triclinic
Bravais 格子
aP
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 |
|---|---|---|---|
| 8.03 | 11.0115 | 1.6 | (1,0,0) |
| 10.11 | 8.7507 | 43.3 | (1,-1,0) |
| 10.18 | 8.6899 | 94.6 | (1,1,0) |
| 12.40 | 7.1402 | 100.0 | (0,2,0) |
| 14.96 | 5.9226 | 16.9 | (1,-1,1) |
| 15.60 | 5.6808 | 54.6 | (0,2,-1) |
| 16.10 | 5.5057 | 19.5 | (2,0,0) |
| 16.31 | 5.4352 | 15.6 | (1,-1,-1) |
| 18.72 | 4.7414 | 18.8 | (0,2,1) |
| 19.79 | 4.4854 | 8.3 | (2,0,-1) |
| 20.14 | 4.4100 | 1.0 | (2,1,-1) |
| 20.30 | 4.3754 | 6.3 | (2,-2,0) |
| 20.35 | 4.3637 | 7.5 | (2,0,1) |
| 20.38 | 4.3579 | 2.7 | (1,3,0) |
| 20.44 | 4.3449 | 14.1 | (2,2,0) |
| 20.57 | 4.3187 | 1.5 | (1,2,1) |
| 21.76 | 4.0841 | 2.0 | (1,3,-1) |
| 21.92 | 4.0553 | 11.2 | (1,-3,1) |
| 22.67 | 3.9219 | 9.2 | (2,-2,1) |
| 23.96 | 3.7143 | 7.2 | (0,0,2) |
| 24.63 | 3.6138 | 1.3 | (2,-3,0) |
| 25.00 | 3.5611 | 1.3 | (3,-1,0) |
| 25.09 | 3.5488 | 25.7 | (3,1,0) |
| 25.13 | 3.5434 | 5.6 | (1,-3,-1) |
能量属性
形成能/原子
1.79373
eV/atom
能量/原子
-3.39889
eV/atom
凸包距离
2.7826
eV/atom
未修正能量
-3.1482
eV/atom
体积/原子
9.90
ų
c/a 比
0.6857
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
5.2796
μB
磁有序
FM
磁性位点数
8
磁化强度/体积
0.004440
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 · 0.533
元素家族
Alkali-AlkEarth
溶质分数
0.467
间隙分数
0.200
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.2869
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.6991
J/mol·K
Ω 参数
1.2486
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
62.629%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.5429
越小混合越稳定
VEC
2.533
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-5.809
kJ/mol 且负值为放热混合
熵归一化
0.7996
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-819752
参考引用
The crystal structure and related material properties of VH8C2NO3 were obtained from the Materials Project database (MP-ID: mp-819752, 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_VH8C2NO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.01602800
_cell_length_b 14.51481012
_cell_length_c 7.55348917
_cell_angle_alpha 100.30127254
_cell_angle_beta 91.59881019
_cell_angle_gamma 90.12053399
_symmetry_Int_Tables_number 1
_chemical_formula_structural VH8C2NO3
_chemical_formula_sum 'V8 H64 C16 N8 O24'
_cell_volume 1187.80788231
_cell_formula_units_Z 8
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 0.82596000 0.66266000 0.08806200 1.0
V V1 1 0.17404000 0.33734000 0.91193800 1.0
V V2 1 0.83246800 0.69047900 0.40216400 1.0
V V3 1 0.16753200 0.30952100 0.59783600 1.0
V V4 1 0.67506100 0.81733000 0.58719900 1.0
V V5 1 0.32493900 0.18267000 0.41280100 1.0
V V6 1 0.69362000 0.85818200 0.90292100 1.0
V V7 1 0.30638000 0.14181800 0.09707900 1.0
H H8 1 0.84682100 0.13485700 0.54648300 1.0
H H9 1 0.15317900 0.86514300 0.45351700 1.0
H H10 1 0.90632200 0.34056900 0.51642000 1.0
H H11 1 0.09367800 0.65943100 0.48358000 1.0
H H12 1 0.96654700 0.17237600 0.54728200 1.0
H H13 1 0.03345300 0.82762400 0.45271800 1.0
H H14 1 0.62303100 0.25580600 0.93899000 1.0
H H15 1 0.37696900 0.74419400 0.06101000 1.0
H H16 1 0.51039400 0.29462000 0.96097300 1.0
H H17 1 0.48960600 0.70538000 0.03902700 1.0
H H18 1 0.59823800 0.47011700 0.94516200 1.0
H H19 1 0.40176200 0.52988300 0.05483800 1.0
H H20 1 0.86703100 0.08864300 0.01524200 1.0
H H21 1 0.13296900 0.91135700 0.98475800 1.0
H H22 1 0.95291700 0.27438500 0.00744500 1.0
H H23 1 0.04708300 0.72561500 0.99255500 1.0
H H24 1 0.84018500 0.29684700 0.03988200 1.0
H H25 1 0.15981500 0.70315300 0.96011800 1.0
H H26 1 0.66131800 0.40843600 0.46719000 1.0
H H27 1 0.33868200 0.59156400 0.53281000 1.0
H H28 1 0.56120700 0.25637000 0.43605700 1.0
H H29 1 0.43879300 0.74363000 0.56394300 1.0
H H30 1 0.66142000 0.18337000 0.48363100 1.0
H H31 1 0.33858000 0.81663000 0.51636900 1.0
H H32 1 0.89178900 0.15353100 0.75197900 1.0
H H33 1 0.10821100 0.84646900 0.24802100 1.0
H H34 1 0.97584500 0.35008400 0.72737200 1.0
H H35 1 0.02415500 0.64991600 0.27262800 1.0
H H36 1 0.82854800 0.44731600 0.81369700 1.0
H H37 1 0.17145200 0.55268400 0.18630300 1.0
H H38 1 0.84629000 0.50975800 0.65970500 1.0
H H39 1 0.15371000 0.49024200 0.34029500 1.0
H H40 1 0.76230200 0.31680600 0.69654600 1.0
H H41 1 0.23769800 0.68319400 0.30345400 1.0
H H42 1 0.62605800 0.39598500 0.74161000 1.0
H H43 1 0.37394200 0.60401500 0.25839000 1.0
H H44 1 0.55034000 0.18543500 0.75299400 1.0
H H45 1 0.44966000 0.81456500 0.24700600 1.0
H H46 1 0.46673500 0.40750900 0.64840400 1.0
H H47 1 0.53326500 0.59249100 0.35159600 1.0
H H48 1 0.49778600 0.56338300 0.77226800 1.0
H H49 1 0.50221400 0.43661700 0.22773200 1.0
H H50 1 0.41482900 0.36055200 0.79255800 1.0
H H51 1 0.58517100 0.63944800 0.20744200 1.0
H H52 1 0.92066600 0.33483900 0.22772800 1.0
H H53 1 0.07933400 0.66516100 0.77227200 1.0
H H54 1 0.85119600 0.11617300 0.22514200 1.0
H H55 1 0.14880400 0.88382700 0.77485800 1.0
H H56 1 0.05853800 0.20369300 0.15078700 1.0
H H57 1 0.94146200 0.79630700 0.84921300 1.0
H H58 1 0.01964200 0.11142700 0.29319100 1.0
H H59 1 0.98035800 0.88857300 0.70680900 1.0
H H60 1 0.99030100 0.98343100 0.15532200 1.0
H H61 1 0.00969900 0.01656900 0.84467800 1.0
H H62 1 0.65305900 0.37834400 0.25371300 1.0
H H63 1 0.34694100 0.62165600 0.74628700 1.0
H H64 1 0.74414000 0.27700500 0.30880100 1.0
H H65 1 0.25586000 0.72299500 0.69119900 1.0
H H66 1 0.65069400 0.05464000 0.16058600 1.0
H H67 1 0.34930600 0.94536000 0.83941400 1.0
H H68 1 0.54504500 0.08546000 0.23213900 1.0
H H69 1 0.45495500 0.91454000 0.76786100 1.0
H H70 1 0.62627900 0.97470100 0.30947800 1.0
H H71 1 0.37372100 0.02529900 0.69052200 1.0
C C72 1 0.90573900 0.27874700 0.70146300 1.0
C C73 1 0.09426100 0.72125300 0.29853700 1.0
C C74 1 0.83144500 0.39508400 0.72005400 1.0
C C75 1 0.16855500 0.60491600 0.27994600 1.0
C C76 1 0.56045100 0.32796800 0.78149000 1.0
C C77 1 0.43954900 0.67203200 0.21851000 1.0
C C78 1 0.47974900 0.41980000 0.74681100 1.0
C C79 1 0.52025100 0.58020000 0.25318900 1.0
C C80 1 0.91249400 0.20014100 0.18483600 1.0
C C81 1 0.08750600 0.79985900 0.81516400 1.0
C C82 1 0.00050900 0.11951200 0.19723600 1.0
C C83 1 0.99949100 0.88048800 0.80276400 1.0
C C84 1 0.66766300 0.26310900 0.30388500 1.0
C C85 1 0.33233700 0.73689100 0.69611500 1.0
C C86 1 0.61975200 0.08407300 0.24799700 1.0
C C87 1 0.38024800 0.91592700 0.75200300 1.0
N N88 1 0.90717900 0.22733800 0.56909300 1.0
N N89 1 0.09282100 0.77266200 0.43090700 1.0
N N90 1 0.57435400 0.33736300 0.91654700 1.0
N N91 1 0.42564600 0.66263700 0.08345300 1.0
N N92 1 0.89143100 0.21629500 0.05237500 1.0
N N93 1 0.10856900 0.78370500 0.94762500 1.0
N N94 1 0.63506800 0.28020200 0.43215300 1.0
N N95 1 0.36493200 0.71979800 0.56784700 1.0
O O96 1 0.76235800 0.46149000 0.04978700 1.0
O O97 1 0.23764200 0.53851000 0.95021300 1.0
O O98 1 0.93898400 0.65064100 0.07055300 1.0
O O99 1 0.06101600 0.34935900 0.92944700 1.0
O O100 1 0.80280600 0.72454000 0.24457600 1.0
O O101 1 0.19719400 0.27546000 0.75542400 1.0
O O102 1 0.80004600 0.83992100 0.98809600 1.0
O O103 1 0.19995400 0.16007900 0.01190400 1.0
O O104 1 0.88029600 0.50541300 0.41272000 1.0
O O105 1 0.11970400 0.49458700 0.58728000 1.0
O O106 1 0.90878400 0.86633600 0.45558100 1.0
O O107 1 0.09121600 0.13366400 0.54441900 1.0
O O108 1 0.72358100 0.65318500 0.49286000 1.0
O O109 1 0.27641900 0.34681500 0.50714000 1.0
O O110 1 0.55937300 0.77794700 0.56789900 1.0
O O111 1 0.44062700 0.22205300 0.43210100 1.0
O O112 1 0.71925700 0.02860500 0.54411700 1.0
O O113 1 0.28074300 0.97139500 0.45588300 1.0
O O114 1 0.70437400 0.78778400 0.74489800 1.0
O O115 1 0.29562600 0.21221600 0.25510200 1.0
O O116 1 0.59923000 0.72849700 0.96470600 1.0
O O117 1 0.40077000 0.27150300 0.03529400 1.0
O O118 1 0.68420600 0.07355000 0.91279800 1.0
O O119 1 0.31579400 0.92645000 0.08720200 1.0
