La5Sm3Co7CuO20
高熵材料 HEAMP-ID: mp-1076874 · 空间群: P1 (#1)
基础信息
化学式
La5Sm3Co7CuO20
MP-ID
mp-1076874
元素数
5
位点数
144
密度
6.5191
g/cm³
体积
1,978.34
ų
晶胞参数 a
10.9204
Å
晶胞参数 b
11.5314
Å
晶胞参数 c
17.6033
Å
α 角
109.07
°
β 角
108.12
°
γ 角
90.03
°
空间群
P1
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 |
|---|---|---|---|
| 5.63 | 15.7102 | 3.5 | (0,0,1) |
| 11.26 | 7.8551 | 28.9 | (0,0,2) |
| 22.42 | 3.9656 | 32.2 | (2,-2,0) |
| 22.43 | 3.9635 | 32.0 | (2,2,-2) |
| 22.64 | 3.9275 | 22.5 | (0,0,4) |
| 22.93 | 3.8779 | 6.6 | (0,2,2) |
| 22.95 | 3.8750 | 7.7 | (0,2,-4) |
| 25.14 | 3.5419 | 2.0 | (2,-2,-2) |
| 25.16 | 3.5389 | 2.1 | (2,2,-4) |
| 25.17 | 3.5383 | 2.5 | (2,-2,2) |
| 25.17 | 3.5382 | 2.2 | (2,2,0) |
| 31.02 | 2.8828 | 96.1 | (0,4,-2) |
| 32.05 | 2.7923 | 82.1 | (2,-2,-4) |
| 32.08 | 2.7901 | 79.8 | (2,2,-6) |
| 32.09 | 2.7895 | 81.0 | (2,2,2) |
| 32.10 | 2.7888 | 79.4 | (2,-2,4) |
| 32.44 | 2.7598 | 4.3 | (0,2,4) |
| 32.46 | 2.7581 | 4.5 | (0,2,-6) |
| 32.80 | 2.7301 | 100.0 | (4,0,-2) |
| 34.25 | 2.6184 | 6.7 | (0,0,6) |
| 35.66 | 2.5174 | 2.0 | (2,-4,0) |
| 35.68 | 2.5165 | 2.2 | (2,-4,2) |
| 35.69 | 2.5159 | 2.1 | (2,4,-2) |
| 35.69 | 2.5158 | 2.3 | (2,4,-4) |
能量属性
形成能/原子
-2.29980
eV/atom
能量/原子
-7.62836
eV/atom
凸包距离
0.3984
eV/atom
未修正能量
-6.9282
eV/atom
体积/原子
13.74
ų
c/a 比
1.6120
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
0.5955
μB
磁有序
FiM
磁性位点数
27
磁化强度/体积
0.000300
μB/ų
弹性属性
弹性数据暂不开放
特征分析
组成概览
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.556
元素家族
Metalloid-Nonmetal
溶质分数
0.444
间隙分数
0.000
高熵合金特征
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.2258
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.1910
J/mol·K
Ω 参数
2.8144
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
51.701%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9944
越小混合越稳定
VEC
5.194
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-2.498
kJ/mol 且负值为放热混合
熵归一化
0.7616
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-1076874
参考引用
The crystal structure and related material properties of La5Sm3Co7CuO20 were obtained from the Materials Project database (MP-ID: mp-1076874, 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_La5Sm3Co7CuO20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.92040607
_cell_length_b 11.53138225
_cell_length_c 17.60328912
_cell_angle_alpha 109.06826418
_cell_angle_beta 108.11563767
_cell_angle_gamma 90.03157731
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5Sm3Co7CuO20
_chemical_formula_sum 'La20 Sm12 Co28 Cu4 O80'
_cell_volume 1978.33893661
_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
La La0 1 0.30611000 0.06536500 0.61051400 1.0
La La1 1 0.30755400 0.56745600 0.61187900 1.0
La La2 1 0.80557900 0.06688900 0.61087800 1.0
La La3 1 0.80551400 0.56685800 0.61316400 1.0
La La4 1 0.19491600 0.43323300 0.38847300 1.0
La La5 1 0.18745800 0.43511700 0.89038900 1.0
La La6 1 0.19282300 0.93335400 0.38573000 1.0
La La7 1 0.69347100 0.43294600 0.38664300 1.0
La La8 1 0.69461700 0.93190800 0.38584400 1.0
La La9 1 0.05417600 0.29495600 0.11221000 1.0
La La10 1 0.05687200 0.29563700 0.61106300 1.0
La La11 1 0.05351800 0.79690400 0.61330000 1.0
La La12 1 0.55616900 0.29646900 0.61297900 1.0
La La13 1 0.44422200 0.20285900 0.38632900 1.0
La La14 1 0.44587200 0.20497600 0.89061100 1.0
La La15 1 0.44388100 0.70416300 0.38712800 1.0
La La16 1 0.44289300 0.70685800 0.88966300 1.0
La La17 1 0.94325300 0.20414600 0.38604600 1.0
La La18 1 0.94166100 0.20289600 0.88869900 1.0
La La19 1 0.94411800 0.70316700 0.38634600 1.0
Sm Sm20 1 0.29740800 0.06750800 0.10824100 1.0
Sm Sm21 1 0.29895200 0.56977500 0.10977600 1.0
Sm Sm22 1 0.79405200 0.06588200 0.10671900 1.0
Sm Sm23 1 0.79996500 0.56970900 0.10863800 1.0
Sm Sm24 1 0.18766400 0.93318800 0.89243100 1.0
Sm Sm25 1 0.69404400 0.43365800 0.89248900 1.0
Sm Sm26 1 0.69073400 0.92964900 0.88917500 1.0
Sm Sm27 1 0.04838700 0.78930800 0.10886000 1.0
Sm Sm28 1 0.55124000 0.28966000 0.10959900 1.0
Sm Sm29 1 0.54825800 0.79316900 0.10920200 1.0
Sm Sm30 1 0.55419200 0.79351300 0.61112500 1.0
Sm Sm31 1 0.94080800 0.71364800 0.89231100 1.0
Co Co32 1 0.00422600 0.99933700 0.49937000 1.0
Co Co33 1 0.00413800 0.50093200 0.49995300 1.0
Co Co34 1 0.50486800 0.99859700 0.50009200 1.0
Co Co35 1 0.50497500 0.50051200 0.00330700 1.0
Co Co36 1 0.50487400 0.50022600 0.49979300 1.0
Co Co37 1 0.25492400 0.25138000 0.00147500 1.0
Co Co38 1 0.25440700 0.24935400 0.49934400 1.0
Co Co39 1 0.25314200 0.75215900 0.00233500 1.0
Co Co40 1 0.25515300 0.75085600 0.50096200 1.0
Co Co41 1 0.75386000 0.24997200 0.00144500 1.0
Co Co42 1 0.75399600 0.24971800 0.49943400 1.0
Co Co43 1 0.75355300 0.74975400 0.49981900 1.0
Co Co44 1 0.10551300 0.09233800 0.24836200 1.0
Co Co45 1 0.10964100 0.09386400 0.75277300 1.0
Co Co46 1 0.10641200 0.59681200 0.24910900 1.0
Co Co47 1 0.10685500 0.59895400 0.75345800 1.0
Co Co48 1 0.60570200 0.09291700 0.24813600 1.0
Co Co49 1 0.60767600 0.09395400 0.75192300 1.0
Co Co50 1 0.60472000 0.59335900 0.24476100 1.0
Co Co51 1 0.61072400 0.59666900 0.75059500 1.0
Co Co52 1 0.35846500 0.40422300 0.24616800 1.0
Co Co53 1 0.36117700 0.40591900 0.75265500 1.0
Co Co54 1 0.35442000 0.90347700 0.24608600 1.0
Co Co55 1 0.35960400 0.90465000 0.75011200 1.0
Co Co56 1 0.85260400 0.40237800 0.24474100 1.0
Co Co57 1 0.85535300 0.40777800 0.75046200 1.0
Co Co58 1 0.85601900 0.90454000 0.24751200 1.0
Co Co59 1 0.85416600 0.90216100 0.74946000 1.0
Cu Cu60 1 0.99927200 0.00050000 0.00233000 1.0
Cu Cu61 1 0.00026300 0.50237200 0.00070900 1.0
Cu Cu62 1 0.49987700 0.99900300 0.00132500 1.0
Cu Cu63 1 0.75106800 0.75028500 0.00183700 1.0
O O64 1 0.11812800 0.11837000 0.48191800 1.0
O O65 1 0.11926000 0.11933300 0.98574900 1.0
O O66 1 0.11974700 0.61994800 0.48391100 1.0
O O67 1 0.11135200 0.62452600 0.98529500 1.0
O O68 1 0.61802800 0.11592200 0.48165000 1.0
O O69 1 0.61792600 0.11649000 0.98602900 1.0
O O70 1 0.61781700 0.61928600 0.48280600 1.0
O O71 1 0.62118000 0.61675600 0.98203400 1.0
O O72 1 0.13336600 0.38460300 0.01759600 1.0
O O73 1 0.13573300 0.38175100 0.51666900 1.0
O O74 1 0.13077100 0.88146800 0.01868900 1.0
O O75 1 0.13638400 0.88076800 0.51838600 1.0
O O76 1 0.63561000 0.38008200 0.02235700 1.0
O O77 1 0.63518100 0.38241000 0.51697700 1.0
O O78 1 0.63203600 0.87774900 0.01772100 1.0
O O79 1 0.63475800 0.87887500 0.52056300 1.0
O O80 1 0.36826400 0.11169400 0.48258300 1.0
O O81 1 0.36439700 0.10971800 0.98343200 1.0
O O82 1 0.37020900 0.61543200 0.48345000 1.0
O O83 1 0.36788600 0.61539500 0.98743700 1.0
O O84 1 0.86855300 0.11338000 0.48202400 1.0
O O85 1 0.86100200 0.10674500 0.98039700 1.0
O O86 1 0.86828300 0.61538800 0.48143000 1.0
O O87 1 0.86658800 0.61490400 0.98509900 1.0
O O88 1 0.38649700 0.39001000 0.02396100 1.0
O O89 1 0.38567900 0.38702300 0.51684700 1.0
O O90 1 0.38307700 0.89079700 0.02012400 1.0
O O91 1 0.38935900 0.88346400 0.51919000 1.0
O O92 1 0.87846100 0.39304400 0.01528900 1.0
O O93 1 0.88532500 0.38679800 0.51610700 1.0
O O94 1 0.87769000 0.88418200 0.01496000 1.0
O O95 1 0.88431200 0.88413000 0.51592600 1.0
O O96 1 0.11786000 0.12554600 0.15104900 1.0
O O97 1 0.08972700 0.11114400 0.64230900 1.0
O O98 1 0.11855100 0.62641800 0.15081700 1.0
O O99 1 0.08958200 0.61286000 0.64238000 1.0
O O100 1 0.61569500 0.12415700 0.14992700 1.0
O O101 1 0.59245600 0.11408200 0.64298500 1.0
O O102 1 0.60818700 0.62089400 0.14210000 1.0
O O103 1 0.59193200 0.61407000 0.64070100 1.0
O O104 1 0.44982600 0.38724300 0.35667600 1.0
O O105 1 0.46253300 0.38855900 0.86015400 1.0
O O106 1 0.44713700 0.88760000 0.35720300 1.0
O O107 1 0.46914600 0.87629600 0.84992400 1.0
O O108 1 0.94650400 0.38973900 0.35700200 1.0
O O109 1 0.95467700 0.37570400 0.85068700 1.0
O O110 1 0.94576900 0.88970000 0.35926900 1.0
O O111 1 0.96585700 0.87839400 0.85061600 1.0
O O112 1 0.35444700 0.27426400 0.14128300 1.0
O O113 1 0.34047700 0.28022400 0.64167600 1.0
O O114 1 0.35658500 0.77679700 0.14191800 1.0
O O115 1 0.35096800 0.78056500 0.64128400 1.0
O O116 1 0.84935200 0.27351500 0.13956200 1.0
O O117 1 0.83792600 0.28256100 0.63969500 1.0
O O118 1 0.86768400 0.77436200 0.14989600 1.0
O O119 1 0.83998900 0.77826200 0.63959500 1.0
O O120 1 0.19783500 0.21893100 0.35925000 1.0
O O121 1 0.20405900 0.22256200 0.86069400 1.0
O O122 1 0.19556100 0.72187700 0.36046300 1.0
O O123 1 0.20770300 0.72517600 0.86113400 1.0
O O124 1 0.69720000 0.21896100 0.35952400 1.0
O O125 1 0.69922200 0.22335300 0.86045600 1.0
O O126 1 0.69600900 0.71861500 0.35675100 1.0
O O127 1 0.71755100 0.72548100 0.85047700 1.0
O O128 1 0.41774300 0.06688500 0.24411600 1.0
O O129 1 0.42045000 0.07071600 0.75088100 1.0
O O130 1 0.41865000 0.56830900 0.24399700 1.0
O O131 1 0.42524800 0.56845200 0.75069200 1.0
O O132 1 0.91683600 0.06737500 0.24325400 1.0
O O133 1 0.92178700 0.06624100 0.74980200 1.0
O O134 1 0.91785200 0.56537600 0.24319800 1.0
O O135 1 0.92343800 0.57469700 0.75700800 1.0
O O136 1 0.17443200 0.43364800 0.25005200 1.0
O O137 1 0.17474400 0.43466500 0.75142100 1.0
O O138 1 0.16772100 0.92610000 0.24430000 1.0
O O139 1 0.17713200 0.93194800 0.75694700 1.0
O O140 1 0.66582200 0.42746900 0.24367000 1.0
O O141 1 0.67146200 0.43247200 0.75615500 1.0
O O142 1 0.66682800 0.92530600 0.24375100 1.0
O O143 1 0.66896000 0.92822100 0.75039600 1.0
