Sm4V20(CuO4)15

高熵材料 HEA

MP-ID: mp-1219719 · 空间群: R-3 (#148)

Materials Project API

基础信息

化学式

Sm4V20(CuO4)15

MP-ID

mp-1219719

元素数

位点数

密度

5.7686

g/cm³

体积

1,017.13

Å³

晶胞参数 a

10.4837

晶胞参数 b

12.2811

晶胞参数 c

10.4837

α 角

90.00

β 角

120.00

γ 角

115.27

空间群

R-3

点群

-3

晶体系统

Trigonal

Bravais 格子

稳定性

堆积分数

能量属性

形成能/原子

-2.13987

eV/atom

能量/原子

-7.78551

eV/atom

凸包距离

0.0864

eV/atom

未修正能量

-7.0257

eV/atom

体积/原子

10.27

Å³

c/a 比

1.0000

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

Yes

总磁矩

7.0000

μB

磁有序

FiM

磁性位点数

磁化强度/体积

0.006880

μB/Å³

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 · 0.606

元素家族

Metalloid-Nonmetal

溶质分数

0.394

间隙分数

0.000

综合指标雷达（归一化）

元素类别占比

混合熵 ΔS/R

1.0422

高熵判据（>1.0 视为高熵）

混合熵 ΔS

8.6647

J/mol·K

Ω 参数

10.3934

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

43.172%

δr < 6.6% 利于单相固溶

电负性差 Δχ

0.8673

越小混合越稳定

VEC

5.343

价电子浓度，影响相稳定性

混合焓 ΔH_mix

0.612

kJ/mol 且负值为放热混合

熵归一化

0.7518

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（1 个）

aaacrkih

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-1219719

参考引用

The crystal structure and related material properties of Sm4V20(CuO4)15 were obtained from the Materials Project database (MP-ID: mp-1219719, 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_Sm4V20(CuO4)15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.48374457
_cell_length_b   12.28109907
_cell_length_c   10.48374457
_cell_angle_alpha   90.00000000
_cell_angle_beta   120.00000000
_cell_angle_gamma   115.26619438
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm4V20(CuO4)15
_chemical_formula_sum   'Sm4 V20 Cu15 O60'
_cell_volume   1017.12846279
_cell_formula_units_Z   1
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
  Sm  Sm0  1  0.99810845  0.99716268  0.99905423  1.0
  Sm  Sm1  1  0.39849112  0.59773667  0.19924556  1.0
  Sm  Sm2  1  0.80150888  0.20226333  0.40075444  1.0
  Sm  Sm3  1  0.20189155  0.80283732  0.60094577  1.0
  V  V4  1  0.79530052  0.69295077  0.89765026  1.0
  V  V5  1  0.40469948  0.10704923  0.70234974  1.0
  V  V6  1  -0.00012091  0.49981864  0.49993955  1.0
  V  V7  1  0.20012091  0.30018136  0.10006045  1.0
  V  V8  1  0.60000000  0.90000000  0.30000000  1.0
  V  V9  1  0.69648622  0.30223621  0.60910098  1.0
  V  V10  1  0.30143070  0.69891860  0.39918567  1.0
  V  V11  1  0.89856930  0.10108140  0.20081433  1.0
  V  V12  1  0.10000000  0.90000000  0.80000000  1.0
  V  V13  1  0.50351378  0.49776379  0.99089902  1.0
  V  V14  1  0.21485096  0.30223621  0.60574999  1.0
  V  V15  1  0.79667356  0.69891860  0.39748790  1.0
  V  V16  1  0.40332644  0.10108140  0.20251210  1.0
  V  V17  1  0.60000000  0.90000000  0.80000000  1.0
  V  V18  1  0.98514904  0.49776379  0.99425001  1.0
  V  V19  1  0.50686477  0.49776379  0.51261476  1.0
  V  V20  1  0.10000000  0.90000000  0.30000000  1.0
  V  V21  1  0.69313523  0.30223621  0.08738524  1.0
  V  V22  1  0.90026707  0.10108140  0.69775497  1.0
  V  V23  1  0.29973293  0.69891860  0.90224503  1.0
  Cu  Cu24  1  0.10000000  0.40000000  0.30000000  1.0
  Cu  Cu25  1  0.69966116  0.79925572  0.10026369  1.0
  Cu  Cu26  1  0.29980372  0.19950306  0.90180487  1.0
  Cu  Cu27  1  0.50033884  0.00074428  0.49973631  1.0
  Cu  Cu28  1  0.90019628  0.60049694  0.69819513  1.0
  Cu  Cu29  1  0.39849578  0.60049694  0.70030066  1.0
  Cu  Cu30  1  0.00014175  0.00074428  0.50040544  1.0
  Cu  Cu31  1  0.60000000  0.40000000  0.30000000  1.0
  Cu  Cu32  1  0.80150422  0.19950306  0.89969934  1.0
  Cu  Cu33  1  0.19985825  0.79925572  0.09959456  1.0
  Cu  Cu34  1  0.29769819  0.19950306  0.39799885  1.0
  Cu  Cu35  1  0.90230181  0.60049694  0.20200115  1.0
  Cu  Cu36  1  0.50100797  0.00074428  0.00060253  1.0
  Cu  Cu37  1  0.69899203  0.79925572  0.59939747  1.0
  Cu  Cu38  1  0.10000000  0.40000000  0.80000000  1.0
  O  O39  1  0.02376526  0.15262598  0.60383824  1.0
  O  O40  1  0.42130074  0.75140636  0.80052846  1.0
  O  O41  1  0.83302815  0.34738614  0.00921731  1.0
  O  O42  1  0.22602437  0.95063236  0.20078516  1.0
  O  O43  1  0.62501373  0.54853827  0.40043211  1.0
  O  O44  1  0.77869926  0.04859364  0.79947154  1.0
  O  O45  1  0.17623474  0.64737402  0.99616176  1.0
  O  O46  1  0.57498627  0.25146173  0.19956789  1.0
  O  O47  1  0.97397563  0.84936764  0.39921484  1.0
  O  O48  1  0.36697185  0.45261386  0.59078269  1.0
  O  O49  1  0.61934822  0.20683466  0.71539163  1.0
  O  O50  1  0.01532881  0.81071059  0.91604596  1.0
  O  O51  1  0.40989340  0.40710913  0.11765431  1.0
  O  O52  1  0.81578397  0.01156081  0.31911425  1.0
  O  O53  1  0.20819534  0.60758216  0.51753068  1.0
  O  O54  1  0.18467119  0.98928941  0.68395404  1.0
  O  O55  1  0.58065178  0.59316534  0.88460837  1.0
  O  O56  1  0.99180466  0.19241784  0.08246932  1.0
  O  O57  1  0.38421603  0.78843919  0.28088575  1.0
  O  O58  1  0.79010660  0.39289087  0.48234569  1.0
  O  O59  1  0.87604335  0.25146173  0.67647545  1.0
  O  O60  1  0.27460686  0.84936764  0.87539201  1.0
  O  O61  1  0.67642470  0.45261386  0.08564201  1.0
  O  O62  1  0.06936592  0.04859364  0.26989438  1.0
  O  O63  1  0.46730104  0.64737402  0.47113928  1.0
  O  O64  1  0.92539314  0.95063236  0.72460799  1.0
  O  O65  1  0.32395665  0.54853827  0.92352455  1.0
  O  O66  1  0.73269896  0.15262598  0.12886072  1.0
  O  O67  1  0.13063408  0.75140636  0.33010562  1.0
  O  O68  1  0.52357530  0.34738614  0.51435799  1.0
  O  O69  1  0.68510892  0.78843919  0.40422316  1.0
  O  O70  1  0.08512996  0.39289087  0.60278427  1.0
  O  O71  1  0.48857226  0.98928941  0.80461821  1.0
  O  O72  1  0.89712193  0.59316534  0.01251356  1.0
  O  O73  1  0.28308250  0.19241784  0.20061318  1.0
  O  O74  1  0.11487004  0.40710913  0.99721573  1.0
  O  O75  1  0.51489108  0.01156081  0.19577684  1.0
  O  O76  1  0.91691750  0.60758216  0.39938682  1.0
  O  O77  1  0.30287807  0.20683466  0.58748644  1.0
  O  O78  1  0.71142774  0.81071059  0.79538179  1.0
  O  O79  1  0.69244656  0.01156081  0.49666973  1.0
  O  O80  1  0.09005148  0.60758216  0.69066466  1.0
  O  O81  1  0.49144303  0.20683466  0.90395659  1.0
  O  O82  1  0.89466464  0.81071059  0.09928285  1.0
  O  O83  1  0.28945482  0.40710913  0.29223909  1.0
  O  O84  1  0.10994852  0.19241784  0.90933534  1.0
  O  O85  1  0.50755344  0.78843919  0.10333027  1.0
  O  O86  1  0.91054518  0.39289087  0.30776091  1.0
  O  O87  1  0.30533536  0.98928941  0.50071715  1.0
  O  O88  1  0.70855697  0.59316534  0.69604341  1.0
  O  O89  1  0.33816883  0.34738614  0.82381084  1.0
  O  O90  1  0.74984720  0.95063236  0.02523921  1.0
  O  O91  1  0.14810616  0.54853827  0.22458162  1.0
  O  O92  1  0.54878774  0.15262598  0.41992702  1.0
  O  O93  1  0.95087790  0.75140636  0.62077228  1.0
  O  O94  1  0.45015280  0.84936764  0.57476079  1.0
  O  O95  1  0.86183117  0.45261386  0.77618916  1.0
  O  O96  1  0.24912210  0.04859364  0.97922772  1.0
  O  O97  1  0.65121226  0.64737402  0.18007298  1.0
  O  O98  1  0.05189384  0.25146173  0.37541838  1.0

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