La7SmMn7CuO20
高熵材料 HEAMP-ID: mp-1076513 · 空间群: P1 (#1)
基础信息
化学式
La7SmMn7CuO20
MP-ID
mp-1076513
元素数
5
位点数
144
密度
5.9471
g/cm³
体积
2,111.80
ų
晶胞参数 a
11.3485
Å
晶胞参数 b
11.7330
Å
晶胞参数 c
17.8516
Å
α 角
109.30
°
β 角
108.56
°
γ 角
90.01
°
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 |
|---|---|---|---|
| 5.57 | 15.8601 | 2.4 | (0,0,1) |
| 11.16 | 7.9301 | 29.4 | (0,0,2) |
| 21.79 | 4.0791 | 38.1 | (2,-2,0) |
| 21.79 | 4.0781 | 38.1 | (2,2,-2) |
| 22.42 | 3.9650 | 26.2 | (0,0,4) |
| 22.62 | 3.9317 | 5.7 | (0,2,-4) |
| 22.67 | 3.9229 | 4.9 | (0,2,2) |
| 24.53 | 3.6296 | 2.1 | (2,2,-4) |
| 24.53 | 3.6290 | 2.0 | (2,-2,2) |
| 24.55 | 3.6257 | 2.2 | (2,-2,-2) |
| 24.57 | 3.6236 | 2.1 | (2,2,0) |
| 30.48 | 2.9333 | 95.2 | (0,4,-2) |
| 31.44 | 2.8457 | 81.7 | (2,2,-6) |
| 31.45 | 2.8447 | 81.8 | (2,-2,4) |
| 31.48 | 2.8416 | 82.3 | (2,-2,-4) |
| 31.50 | 2.8399 | 82.2 | (2,2,2) |
| 31.53 | 2.8371 | 100.0 | (4,0,-2) |
| 32.05 | 2.7929 | 4.6 | (0,2,-6) |
| 32.11 | 2.7876 | 4.7 | (0,2,4) |
| 33.91 | 2.6434 | 6.9 | (0,0,6) |
| 34.88 | 2.5722 | 1.8 | (2,-4,2) |
| 34.88 | 2.5719 | 1.7 | (2,4,-4) |
| 34.90 | 2.5708 | 1.5 | (2,-4,0) |
| 34.91 | 2.5700 | 1.6 | (2,4,-2) |
能量属性
形成能/原子
-2.88508
eV/atom
能量/原子
-8.62017
eV/atom
凸包距离
0.1644
eV/atom
未修正能量
-7.9142
eV/atom
体积/原子
14.67
ų
c/a 比
1.5730
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
136.0002
μB
磁有序
FiM
磁性位点数
32
磁化强度/体积
0.064400
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
1.1625
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.6649
J/mol·K
Ω 参数
4.3705
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
52.226%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0519
越小混合越稳定
VEC
4.639
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-1.400
kJ/mol 且负值为放热混合
熵归一化
0.7223
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-1076513
参考引用
The crystal structure and related material properties of La7SmMn7CuO20 were obtained from the Materials Project database (MP-ID: mp-1076513, 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_La7SmMn7CuO20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.34844578
_cell_length_b 11.73302220
_cell_length_c 17.85156416
_cell_angle_alpha 109.30211606
_cell_angle_beta 108.56344683
_cell_angle_gamma 90.01441399
_symmetry_Int_Tables_number 1
_chemical_formula_structural La7SmMn7CuO20
_chemical_formula_sum 'La28 Sm4 Mn28 Cu4 O80'
_cell_volume 2111.80156495
_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 0.29212600 0.06207000 0.11016900 1.0
La La1 1 0.29874000 0.06542900 0.61162500 1.0
La La2 1 0.29894700 0.56494700 0.61378300 1.0
La La3 1 0.79947900 0.06574300 0.61313600 1.0
La La4 1 0.80322600 0.57042800 0.10669900 1.0
La La5 1 0.80008900 0.56555600 0.61358100 1.0
La La6 1 0.18628200 0.43347900 0.38614000 1.0
La La7 1 0.18175300 0.43621800 0.89164100 1.0
La La8 1 0.18543800 0.93349200 0.38443700 1.0
La La9 1 0.18424900 0.93529100 0.89038000 1.0
La La10 1 0.68525700 0.43527300 0.38553300 1.0
La La11 1 0.68550300 0.93344700 0.38733400 1.0
La La12 1 0.68776100 0.93249400 0.89367200 1.0
La La13 1 0.04662700 0.28840200 0.10900100 1.0
La La14 1 0.04929100 0.29899400 0.61359800 1.0
La La15 1 0.04885000 0.79813000 0.61261400 1.0
La La16 1 0.54943800 0.28410000 0.10859500 1.0
La La17 1 0.54867400 0.29830300 0.61417100 1.0
La La18 1 0.55014000 0.79937200 0.11022900 1.0
La La19 1 0.54938500 0.79801100 0.61347000 1.0
La La20 1 0.43586200 0.20209900 0.38671800 1.0
La La21 1 0.43953900 0.20564800 0.88982100 1.0
La La22 1 0.43498500 0.70009700 0.38446200 1.0
La La23 1 0.44415600 0.71091200 0.89249700 1.0
La La24 1 0.93454000 0.20216300 0.38569300 1.0
La La25 1 0.93690700 0.20971200 0.89153600 1.0
La La26 1 0.93427000 0.70054400 0.38499400 1.0
La La27 1 0.93165300 0.71130300 0.89362100 1.0
Sm Sm28 1 0.28669600 0.56990000 0.10893900 1.0
Sm Sm29 1 0.79432200 0.06319800 0.10801600 1.0
Sm Sm30 1 0.69020000 0.43521600 0.89278700 1.0
Sm Sm31 1 0.04209700 0.78924900 0.10784200 1.0
Mn Mn32 1 0.00133800 0.99975400 0.49936800 1.0
Mn Mn33 1 0.00106100 0.49999800 0.49940900 1.0
Mn Mn34 1 0.50075400 0.99937000 0.49939300 1.0
Mn Mn35 1 0.50227600 0.50202900 0.00244500 1.0
Mn Mn36 1 0.50119300 0.49992600 0.49966800 1.0
Mn Mn37 1 0.25272500 0.25241700 0.00259600 1.0
Mn Mn38 1 0.25073700 0.24987200 0.49956100 1.0
Mn Mn39 1 0.25007600 0.75043100 0.00020600 1.0
Mn Mn40 1 0.25132200 0.74959700 0.49946000 1.0
Mn Mn41 1 0.75153500 0.24936300 0.00073100 1.0
Mn Mn42 1 0.75086200 0.25000800 0.49968000 1.0
Mn Mn43 1 0.75055600 0.74938400 0.49921500 1.0
Mn Mn44 1 0.10400900 0.09628300 0.24971000 1.0
Mn Mn45 1 0.10786900 0.10188800 0.75184400 1.0
Mn Mn46 1 0.10804000 0.59914500 0.25055300 1.0
Mn Mn47 1 0.10773400 0.60201000 0.75292000 1.0
Mn Mn48 1 0.60812900 0.09839500 0.25176600 1.0
Mn Mn49 1 0.60819500 0.10092100 0.75137400 1.0
Mn Mn50 1 0.60264500 0.59737700 0.24378200 1.0
Mn Mn51 1 0.60594000 0.59674300 0.74965400 1.0
Mn Mn52 1 0.35581600 0.39998800 0.24621600 1.0
Mn Mn53 1 0.35944700 0.40193200 0.75330300 1.0
Mn Mn54 1 0.35240200 0.89579000 0.24661400 1.0
Mn Mn55 1 0.35666700 0.90120200 0.74854600 1.0
Mn Mn56 1 0.85474600 0.39805200 0.24686200 1.0
Mn Mn57 1 0.85432100 0.40204800 0.74915800 1.0
Mn Mn58 1 0.85916500 0.90319000 0.25041400 1.0
Mn Mn59 1 0.85578200 0.90096800 0.74954300 1.0
Cu Cu60 1 0.99740500 0.99898000 0.00127300 1.0
Cu Cu61 1 0.99846200 0.50021300 0.00097700 1.0
Cu Cu62 1 0.49688200 0.00052000 0.99995900 1.0
Cu Cu63 1 0.74835800 0.75105400 0.00149700 1.0
O O64 1 0.11184400 0.11670200 0.47565500 1.0
O O65 1 0.11299900 0.12079700 0.98196600 1.0
O O66 1 0.11079200 0.61652600 0.47473700 1.0
O O67 1 0.11447000 0.61948600 0.98558200 1.0
O O68 1 0.61059200 0.11600000 0.47432600 1.0
O O69 1 0.61279800 0.12029800 0.98343000 1.0
O O70 1 0.61061100 0.61632400 0.47416300 1.0
O O71 1 0.61572300 0.61419900 0.97605700 1.0
O O72 1 0.13441400 0.38487100 0.02178400 1.0
O O73 1 0.13590200 0.38340100 0.52448400 1.0
O O74 1 0.12956100 0.87956800 0.02384700 1.0
O O75 1 0.13641400 0.88348300 0.52516800 1.0
O O76 1 0.63338200 0.38037400 0.01942800 1.0
O O77 1 0.63529000 0.38276800 0.52424400 1.0
O O78 1 0.63322800 0.88436500 0.02069400 1.0
O O79 1 0.63595600 0.88313900 0.52305500 1.0
O O80 1 0.36171700 0.10867700 0.47649000 1.0
O O81 1 0.36526200 0.11264400 0.97894000 1.0
O O82 1 0.36091500 0.60721700 0.47361600 1.0
O O83 1 0.36390400 0.61044500 0.97875100 1.0
O O84 1 0.86140000 0.10823300 0.47491100 1.0
O O85 1 0.86432900 0.11043200 0.98158800 1.0
O O86 1 0.86148200 0.60861000 0.47450700 1.0
O O87 1 0.86086900 0.60686100 0.98118500 1.0
O O88 1 0.38414400 0.39576700 0.02531400 1.0
O O89 1 0.38593900 0.39060700 0.52375600 1.0
O O90 1 0.38454600 0.89057500 0.02097100 1.0
O O91 1 0.38732600 0.89159600 0.52554400 1.0
O O92 1 0.88219300 0.38746600 0.01597300 1.0
O O93 1 0.88671300 0.39191700 0.52471000 1.0
O O94 1 0.88220900 0.89128600 0.02412200 1.0
O O95 1 0.88484300 0.89044300 0.52235800 1.0
O O96 1 0.12333600 0.13338500 0.15324400 1.0
O O97 1 0.10167600 0.12006000 0.64067300 1.0
O O98 1 0.12205200 0.63384700 0.15156300 1.0
O O99 1 0.10178500 0.61990200 0.64114800 1.0
O O100 1 0.62869300 0.12717900 0.15271600 1.0
O O101 1 0.60242700 0.11976000 0.64029100 1.0
O O102 1 0.61464900 0.62456500 0.14010500 1.0
O O103 1 0.60129300 0.61710400 0.63916500 1.0
O O104 1 0.46073900 0.38034400 0.35767100 1.0
O O105 1 0.47329000 0.38000500 0.85937900 1.0
O O106 1 0.45780300 0.88000700 0.35877400 1.0
O O107 1 0.47065100 0.87038100 0.84892200 1.0
O O108 1 0.96059600 0.38023300 0.35870000 1.0
O O109 1 0.96783700 0.36949200 0.84909500 1.0
O O110 1 0.96361100 0.88162900 0.36056900 1.0
O O111 1 0.97063200 0.87047300 0.85013700 1.0
O O112 1 0.35845800 0.26772300 0.14038700 1.0
O O113 1 0.35309600 0.27277100 0.64109700 1.0
O O114 1 0.35928700 0.76995000 0.13914800 1.0
O O115 1 0.35126500 0.76968000 0.63827700 1.0
O O116 1 0.85404400 0.26832800 0.13853300 1.0
O O117 1 0.84918600 0.27130200 0.63844000 1.0
O O118 1 0.87705200 0.77214900 0.15172900 1.0
O O119 1 0.85011800 0.77105000 0.63794900 1.0
O O120 1 0.21059200 0.22652000 0.36101200 1.0
O O121 1 0.21703400 0.22939700 0.86123400 1.0
O O122 1 0.21303700 0.73034600 0.36150200 1.0
O O123 1 0.21781900 0.72895100 0.86156500 1.0
O O124 1 0.71268100 0.23036000 0.36162800 1.0
O O125 1 0.71273400 0.22939300 0.86117100 1.0
O O126 1 0.70809400 0.72614000 0.35727000 1.0
O O127 1 0.71783600 0.72883800 0.85087900 1.0
O O128 1 0.42305800 0.06664600 0.25064000 1.0
O O129 1 0.42124200 0.07149600 0.74945700 1.0
O O130 1 0.41540800 0.57043600 0.24350000 1.0
O O131 1 0.42129600 0.56951100 0.75014400 1.0
O O132 1 0.91655900 0.07150000 0.24553700 1.0
O O133 1 0.92168700 0.07042600 0.74996500 1.0
O O134 1 0.92297300 0.56761000 0.24929800 1.0
O O135 1 0.92114900 0.57040500 0.75062500 1.0
O O136 1 0.17233100 0.42992000 0.25002100 1.0
O O137 1 0.17263700 0.43085600 0.75077300 1.0
O O138 1 0.16605200 0.92523300 0.24458200 1.0
O O139 1 0.17238100 0.93125000 0.75004400 1.0
O O140 1 0.67005900 0.43053200 0.24872700 1.0
O O141 1 0.67117300 0.42863100 0.75579000 1.0
O O142 1 0.67414700 0.92948500 0.25134200 1.0
O O143 1 0.67174700 0.93165300 0.74979300 1.0
