VH20C2S2N6O13
高熵材料 HEAMP-ID: mp-727288 · 空间群: P-1 (#2)
基础信息
化学式
VH20C2S2N6O13
MP-ID
mp-727288
元素数
6
位点数
176
密度
1.7434
g/cm³
体积
1,719.36
ų
晶胞参数 a
7.3978
Å
晶胞参数 b
12.4842
Å
晶胞参数 c
19.4937
Å
α 角
106.69
°
β 角
94.23
°
γ 角
90.08
°
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 |
|---|---|---|---|
| 4.75 | 18.6169 | 10.2 | (0,0,1) |
| 9.50 | 9.3084 | 86.7 | (0,0,2) |
| 12.00 | 7.3756 | 1.2 | (1,0,0) |
| 12.56 | 7.0464 | 11.0 | (1,0,-1) |
| 13.25 | 6.6822 | 9.5 | (1,0,1) |
| 14.20 | 6.2384 | 8.0 | (0,2,-1) |
| 14.26 | 6.2121 | 2.0 | (1,1,0) |
| 14.27 | 6.2056 | 12.7 | (0,0,3) |
| 14.74 | 6.0118 | 2.5 | (1,0,-2) |
| 14.82 | 5.9776 | 5.7 | (0,2,0) |
| 15.13 | 5.8545 | 48.5 | (0,2,-2) |
| 15.14 | 5.8530 | 33.9 | (1,-1,-1) |
| 15.98 | 5.5458 | 20.9 | (1,1,1) |
| 16.83 | 5.2670 | 15.5 | (0,2,1) |
| 17.38 | 5.1014 | 48.2 | (0,2,-3) |
| 17.58 | 5.0439 | 23.5 | (1,-1,-2) |
| 18.62 | 4.7663 | 1.1 | (1,2,-1) |
| 18.80 | 4.7200 | 93.8 | (1,1,2) |
| 19.07 | 4.6542 | 5.3 | (0,0,4) |
| 19.33 | 4.5914 | 1.3 | (1,2,0) |
| 19.83 | 4.4776 | 28.1 | (0,2,2) |
| 20.30 | 4.3755 | 7.0 | (1,-2,-1) |
| 20.53 | 4.3255 | 100.0 | (0,2,-4) |
| 20.87 | 4.2565 | 48.0 | (1,-1,-3) |
能量属性
形成能/原子
-1.05821
eV/atom
能量/原子
-6.01451
eV/atom
凸包距离
0.0841
eV/atom
未修正能量
-5.7729
eV/atom
体积/原子
9.77
ų
c/a 比
2.6351
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
0.0008
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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 · 0.455
元素家族
Alkali-AlkEarth
溶质分数
0.545
间隙分数
0.182
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.3573
高熵判据（>1.0 视为高熵）
混合熵 ΔS
11.2848
J/mol·K
Ω 参数
1.7962
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.077%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.5647
越小混合越稳定
VEC
2.886
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-1.710
kJ/mol 且负值为放热混合
熵归一化
0.7575
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-727288
参考引用
The crystal structure and related material properties of VH20C2S2N6O13 were obtained from the Materials Project database (MP-ID: mp-727288, 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_VH20C2S2N6O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39776100
_cell_length_b 12.48422871
_cell_length_c 19.49368129
_cell_angle_alpha 106.68559611
_cell_angle_beta 94.23131053
_cell_angle_gamma 90.07504676
_symmetry_Int_Tables_number 1
_chemical_formula_structural VH20C2S2N6O13
_chemical_formula_sum 'V4 H80 C8 S8 N24 O52'
_cell_volume 1719.36404142
_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 0.44289100 0.60512600 0.79198500 1.0
V V1 1 0.55710900 0.39487400 0.20801500 1.0
V V2 1 0.97546500 0.10341400 0.79039500 1.0
V V3 1 0.02453500 0.89658600 0.20960500 1.0
H H4 1 0.39151200 0.38902700 0.77957900 1.0
H H5 1 0.60848800 0.61097300 0.22042100 1.0
H H6 1 0.19579000 0.42654200 0.74911100 1.0
H H7 1 0.80421000 0.57345800 0.25088900 1.0
H H8 1 0.49785600 0.79769500 0.75581000 1.0
H H9 1 0.50214400 0.20230500 0.24419000 1.0
H H10 1 0.69631000 0.75383000 0.78170200 1.0
H H11 1 0.30369000 0.24617000 0.21829800 1.0
H H12 1 0.79062100 0.54922700 0.79246600 1.0
H H13 1 0.20937900 0.45077300 0.20753400 1.0
H H14 1 0.70095100 0.48584600 0.71254800 1.0
H H15 1 0.29904900 0.51415400 0.28745200 1.0
H H16 1 0.29675200 0.51204800 0.65012600 1.0
H H17 1 0.70324800 0.48795200 0.34987400 1.0
H H18 1 0.38995600 0.62772400 0.65013600 1.0
H H19 1 0.61004400 0.37227600 0.34986400 1.0
H H20 1 0.97723500 0.12600700 0.64891100 1.0
H H21 1 0.02276500 0.87399300 0.35108900 1.0
H H22 1 0.07058400 0.01056600 0.64886300 1.0
H H23 1 0.92941600 0.98943400 0.35113700 1.0
H H24 1 0.20602800 0.92481900 0.74819000 1.0
H H25 1 0.79397200 0.07518100 0.25181000 1.0
H H26 1 0.02157600 0.88744100 0.77867500 1.0
H H27 1 0.97842400 0.11255900 0.22132500 1.0
H H28 1 0.68660100 0.98401500 0.71192400 1.0
H H29 1 0.31339900 0.01598500 0.28807600 1.0
H H30 1 0.62596000 0.04934800 0.79151000 1.0
H H31 1 0.37404000 0.95065200 0.20849000 1.0
H H32 1 0.71843900 0.25208300 0.78032100 1.0
H H33 1 0.28156100 0.74791700 0.21967900 1.0
H H34 1 0.90741100 0.29676100 0.75547200 1.0
H H35 1 0.09258900 0.70323900 0.24452800 1.0
H H36 1 0.74260200 0.53962800 0.58527000 1.0
H H37 1 0.25739800 0.46037200 0.41473000 1.0
H H38 1 0.61771900 0.65584600 0.57752200 1.0
H H39 1 0.38228100 0.34415400 0.42247800 1.0
H H40 1 0.77143900 0.82187700 0.58326700 1.0
H H41 1 0.22856100 0.17812300 0.41673300 1.0
H H42 1 0.00399700 0.81846300 0.57080800 1.0
H H43 1 0.99600300 0.18153700 0.42919200 1.0
H H44 1 0.16786300 0.66072100 0.56969100 1.0
H H45 1 0.83213700 0.33927900 0.43030900 1.0
H H46 1 0.05277900 0.53694600 0.56911600 1.0
H H47 1 0.94722100 0.46305400 0.43088400 1.0
H H48 1 0.34667600 0.44403700 0.04364800 1.0
H H49 1 0.65332400 0.55596300 0.95635200 1.0
H H50 1 0.36709300 0.57774200 0.10190400 1.0
H H51 1 0.63290700 0.42225800 0.89809600 1.0
H H52 1 0.21439400 0.41936500 0.92477500 1.0
H H53 1 0.78560600 0.58063500 0.07522500 1.0
H H54 1 0.10377600 0.53315500 0.90397800 1.0
H H55 1 0.89622400 0.46684500 0.09602200 1.0
H H56 1 0.21494400 0.72695900 0.07362800 1.0
H H57 1 0.78505600 0.27304100 0.92637200 1.0
H H58 1 0.15596000 0.71275100 0.98318000 1.0
H H59 1 0.84404000 0.28724900 0.01682000 1.0
H H60 1 0.72013600 0.15582500 0.57822200 1.0
H H61 1 0.27986400 0.84417500 0.42177800 1.0
H H62 1 0.59706100 0.03671000 0.58132500 1.0
H H63 1 0.40293900 0.96329000 0.41867500 1.0
H H64 1 0.28280300 0.03694700 0.56876500 1.0
H H65 1 0.71719700 0.96305300 0.43123500 1.0
H H66 1 0.16701900 0.15906100 0.56613600 1.0
H H67 1 0.83298100 0.84093900 0.43386400 1.0
H H68 1 0.33324200 0.31824800 0.57361600 1.0
H H69 1 0.66675800 0.68175200 0.42638400 1.0
H H70 1 0.57207000 0.31954000 0.58059300 1.0
H H71 1 0.42793000 0.68046000 0.41940700 1.0
H H72 1 0.81313500 0.06186600 0.95669000 1.0
H H73 1 0.18686500 0.93813400 0.04331000 1.0
H H74 1 0.82570300 0.92804500 0.89878500 1.0
H H75 1 0.17429700 0.07195500 0.10121500 1.0
H H76 1 0.74600500 0.08167000 0.07709600 1.0
H H77 1 0.25399500 0.91833000 0.92290400 1.0
H H78 1 0.63882500 0.96782900 0.09612400 1.0
H H79 1 0.36117500 0.03217100 0.90387600 1.0
H H80 1 0.67006700 0.78868200 0.01751700 1.0
H H81 1 0.32993300 0.21131800 0.98248300 1.0
H H82 1 0.68542300 0.77568100 0.92634700 1.0
H H83 1 0.31457700 0.22431900 0.07365300 1.0
C C84 1 0.88992700 0.66907600 0.56962500 1.0
C C85 1 0.11007300 0.33092400 0.43037500 1.0
C C86 1 0.22651200 0.56718200 0.00579000 1.0
C C87 1 0.77348800 0.43281800 0.99421000 1.0
C C88 1 0.44517200 0.16836600 0.56841000 1.0
C C89 1 0.55482800 0.83163400 0.43159000 1.0
C C90 1 0.72431500 0.93523600 0.99484900 1.0
C C91 1 0.27568500 0.06476400 0.00515100 1.0
S S92 1 0.39573800 0.85634000 0.63437700 1.0
S S93 1 0.60426200 0.14366000 0.36562300 1.0
S S94 1 0.96426900 0.35710400 0.63522100 1.0
S S95 1 0.03573100 0.64289600 0.36477900 1.0
S S96 1 0.05599500 0.71437800 0.83905400 1.0
S S97 1 0.94400500 0.28562200 0.16094600 1.0
S S98 1 0.38101500 0.21455500 0.83859700 1.0
S S99 1 0.61898500 0.78544500 0.16140300 1.0
N N100 1 0.73648300 0.61311200 0.57169400 1.0
N N101 1 0.26351700 0.38688800 0.42830600 1.0
N N102 1 0.88440000 0.77599800 0.56854600 1.0
N N103 1 0.11560000 0.22400200 0.43145400 1.0
N N104 1 0.04818400 0.61651700 0.56481500 1.0
N N105 1 0.95181600 0.38348300 0.43518500 1.0
N N106 1 0.30719600 0.52430000 0.05591700 1.0
N N107 1 0.69280400 0.47570000 0.94408300 1.0
N N108 1 0.17473900 0.50061500 0.94039100 1.0
N N109 1 0.82526100 0.49938500 0.05960900 1.0
N N110 1 0.19390500 0.67625500 0.02266000 1.0
N N111 1 0.80609500 0.32374500 0.97734000 1.0
N N112 1 0.59887200 0.11300600 0.57192400 1.0
N N113 1 0.40112800 0.88699400 0.42807600 1.0
N N114 1 0.28460800 0.11483500 0.56157700 1.0
N N115 1 0.71539200 0.88516500 0.43842300 1.0
N N116 1 0.45115500 0.27525400 0.56808700 1.0
N N117 1 0.54884500 0.72474600 0.43191300 1.0
N N118 1 0.78299000 0.97874900 0.94501400 1.0
N N119 1 0.21701000 0.02125100 0.05498600 1.0
N N120 1 0.69635200 0.00048500 0.06038200 1.0
N N121 1 0.30364800 0.99951500 0.93961800 1.0
N N122 1 0.68907800 0.82521400 0.97784000 1.0
N N123 1 0.31092200 0.17478600 0.02216000 1.0
O O124 1 0.49300700 0.63055100 0.87803600 1.0
O O125 1 0.50699300 0.36944900 0.12196400 1.0
O O126 1 0.32307300 0.45240300 0.76971200 1.0
O O127 1 0.67692700 0.54759700 0.23028800 1.0
O O128 1 0.56202100 0.74613700 0.78013500 1.0
O O129 1 0.43797900 0.25386300 0.21986500 1.0
O O130 1 0.67506800 0.51676600 0.76339100 1.0
O O131 1 0.32493200 0.48323400 0.23660900 1.0
O O132 1 0.40290000 0.56282400 0.66947600 1.0
O O133 1 0.59710000 0.43717600 0.33052400 1.0
O O134 1 0.95727000 0.12885500 0.87625100 1.0
O O135 1 0.04273000 0.87114600 0.12374900 1.0
O O136 1 0.97137700 0.06079900 0.66794300 1.0
O O137 1 0.02862300 0.93920100 0.33205700 1.0
O O138 1 0.08648900 0.95058300 0.76864200 1.0
O O139 1 0.91351100 0.04941700 0.23135800 1.0
O O140 1 0.73086500 0.01671200 0.76277600 1.0
O O141 1 0.26913500 0.98328800 0.23722400 1.0
O O142 1 0.85193800 0.24425300 0.77901800 1.0
O O143 1 0.14806200 0.75574700 0.22098200 1.0
O O144 1 0.39643200 0.73283200 0.59932600 1.0
O O145 1 0.60356800 0.26716800 0.40067400 1.0
O O146 1 0.56902800 0.90915300 0.62389300 1.0
O O147 1 0.43097200 0.09084700 0.37610700 1.0
O O148 1 0.38232100 0.87664400 0.71372600 1.0
O O149 1 0.61767900 0.12335600 0.28627400 1.0
O O150 1 0.23748600 0.90624400 0.60380700 1.0
O O151 1 0.76251400 0.09375600 0.39619300 1.0
O O152 1 0.78843600 0.41050600 0.62376200 1.0
O O153 1 0.21156400 0.58949400 0.37623800 1.0
O O154 1 0.11408500 0.40720400 0.60646100 1.0
O O155 1 0.88591500 0.59279600 0.39353900 1.0
O O156 1 0.00559100 0.37629800 0.71465700 1.0
O O157 1 0.99440900 0.62370200 0.28534300 1.0
O O158 1 0.94840700 0.23376700 0.59928700 1.0
O O159 1 0.05159300 0.76623300 0.40071300 1.0
O O160 1 0.13474200 0.78305400 0.90946600 1.0
O O161 1 0.86525800 0.21694600 0.09053400 1.0
O O162 1 0.96311300 0.61320300 0.84635500 1.0
O O163 1 0.03688700 0.38679700 0.15364500 1.0
O O164 1 0.92576200 0.78060000 0.80548900 1.0
O O165 1 0.07423800 0.21940000 0.19451100 1.0
O O166 1 0.20389900 0.68091000 0.78752200 1.0
O O167 1 0.79610100 0.31909000 0.21247800 1.0
O O168 1 0.32859500 0.28231000 0.90913700 1.0
O O169 1 0.67140500 0.71769000 0.09086300 1.0
O O170 1 0.47889700 0.11416500 0.84594400 1.0
O O171 1 0.52110300 0.88583500 0.15405600 1.0
O O172 1 0.49719900 0.28222700 0.80557200 1.0
O O173 1 0.50280100 0.71777300 0.19442800 1.0
O O174 1 0.21401100 0.17951700 0.78678800 1.0
O O175 1 0.78598900 0.82048300 0.21321200 1.0
