La7SmCo6(CuO10)2
高熵材料 HEAMP-ID: mp-1076871 · 空间群: P1 (#1)
基础信息
化学式
La7SmCo6(CuO10)2
MP-ID
mp-1076871
元素数
5
位点数
144
密度
6.4282
g/cm³
体积
1,987.38
ų
晶胞参数 a
10.8108
Å
晶胞参数 b
11.4614
Å
晶胞参数 c
17.8579
Å
α 角
108.64
°
β 角
107.57
°
γ 角
90.00
°
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 |
|---|---|---|---|
| 11.03 | 8.0197 | 31.2 | (0,0,2) |
| 22.17 | 4.0098 | 20.9 | (0,0,4) |
| 22.61 | 3.9323 | 28.8 | (2,2,-2) |
| 22.61 | 3.9320 | 28.7 | (2,-2,0) |
| 22.73 | 3.9121 | 6.4 | (0,2,2) |
| 22.76 | 3.9065 | 7.7 | (0,2,-4) |
| 25.21 | 3.5330 | 1.9 | (2,2,0) |
| 25.22 | 3.5309 | 1.8 | (2,-2,-2) |
| 25.23 | 3.5301 | 2.1 | (2,-2,2) |
| 25.24 | 3.5284 | 2.0 | (2,2,-4) |
| 31.22 | 2.8653 | 97.2 | (0,4,-2) |
| 31.85 | 2.8099 | 82.4 | (2,2,2) |
| 31.87 | 2.8079 | 82.5 | (2,-2,-4) |
| 31.88 | 2.8071 | 79.9 | (2,-2,4) |
| 31.90 | 2.8053 | 80.1 | (2,2,-6) |
| 31.95 | 2.8008 | 4.0 | (0,2,4) |
| 31.99 | 2.7975 | 4.2 | (0,2,-6) |
| 33.15 | 2.7027 | 100.0 | (4,0,-2) |
| 33.52 | 2.6732 | 6.4 | (0,0,6) |
| 35.90 | 2.5014 | 1.7 | (2,4,-2) |
| 35.91 | 2.5009 | 1.7 | (2,-4,0) |
| 35.92 | 2.5003 | 1.9 | (2,-4,2) |
| 35.92 | 2.5001 | 1.9 | (2,4,-4) |
| 38.59 | 2.3329 | 13.4 | (0,4,2) |
能量属性
形成能/原子
-2.31054
eV/atom
能量/原子
-7.56689
eV/atom
凸包距离
0.3721
eV/atom
未修正能量
-6.9122
eV/atom
体积/原子
13.80
ų
c/a 比
1.6519
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
0.4130
μB
磁有序
FiM
磁性位点数
21
磁化强度/体积
0.000210
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
1.2037
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.0077
J/mol·K
Ω 参数
1.9300
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
52.264%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9997
越小混合越稳定
VEC
5.083
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-3.474
kJ/mol 且负值为放热混合
熵归一化
0.7479
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-1076871
参考引用
The crystal structure and related material properties of La7SmCo6(CuO10)2 were obtained from the Materials Project database (MP-ID: mp-1076871, 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_La7SmCo6(CuO10)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.81082907
_cell_length_b 11.46135785
_cell_length_c 17.85788487
_cell_angle_alpha 108.64212585
_cell_angle_beta 107.57064480
_cell_angle_gamma 89.99599747
_symmetry_Int_Tables_number 1
_chemical_formula_structural La7SmCo6(CuO10)2
_chemical_formula_sum 'La28 Sm4 Co24 Cu8 O80'
_cell_volume 1987.38223447
_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 0.30204500 0.06522200 0.11106600 1.0
La La1 1 0.30835300 0.06527600 0.61024600 1.0
La La2 1 0.30788400 0.56550800 0.61068700 1.0
La La3 1 0.80443900 0.06635400 0.61090600 1.0
La La4 1 0.80530500 0.56790800 0.11089500 1.0
La La5 1 0.80762100 0.56539100 0.61107700 1.0
La La6 1 0.19713300 0.43343000 0.38866500 1.0
La La7 1 0.19306500 0.43544400 0.89047800 1.0
La La8 1 0.19725900 0.93394000 0.38726700 1.0
La La9 1 0.19425900 0.93269700 0.88891200 1.0
La La10 1 0.69671200 0.43476800 0.38915100 1.0
La La11 1 0.69310900 0.93338700 0.38872200 1.0
La La12 1 0.69487100 0.93267800 0.88962500 1.0
La La13 1 0.05382100 0.29479700 0.11163400 1.0
La La14 1 0.05773600 0.29494900 0.61097900 1.0
La La15 1 0.05731000 0.79648200 0.61085900 1.0
La La16 1 0.56018000 0.29423100 0.11153700 1.0
La La17 1 0.55909500 0.29596000 0.61310100 1.0
La La18 1 0.55379800 0.79533600 0.11194100 1.0
La La19 1 0.55768800 0.79604100 0.61061800 1.0
La La20 1 0.44707500 0.20400600 0.38911500 1.0
La La21 1 0.44907800 0.20660800 0.88921100 1.0
La La22 1 0.44572300 0.70410900 0.38674300 1.0
La La23 1 0.44530800 0.70445700 0.88874400 1.0
La La24 1 0.94534200 0.20235700 0.38711600 1.0
La La25 1 0.94167900 0.20604600 0.88875900 1.0
La La26 1 0.94640400 0.70489900 0.38807400 1.0
La La27 1 0.94404200 0.70439800 0.88937200 1.0
Sm Sm28 1 0.30042900 0.56934700 0.10902800 1.0
Sm Sm29 1 0.80274400 0.06747200 0.10873100 1.0
Sm Sm30 1 0.69365200 0.43303500 0.89202600 1.0
Sm Sm31 1 0.05342100 0.79097900 0.10951500 1.0
Co Co32 1 0.00489000 0.99978200 0.49944400 1.0
Co Co33 1 0.00548600 0.49985900 0.49986400 1.0
Co Co34 1 0.50530800 0.50002100 0.49985300 1.0
Co Co35 1 0.25569300 0.25152900 0.00137700 1.0
Co Co36 1 0.25502700 0.24946900 0.49929200 1.0
Co Co37 1 0.25553300 0.75010100 0.49983600 1.0
Co Co38 1 0.75487200 0.24972000 0.49957900 1.0
Co Co39 1 0.75507000 0.75006600 0.50011000 1.0
Co Co40 1 0.10505100 0.09292600 0.25015900 1.0
Co Co41 1 0.10891800 0.09659200 0.75114900 1.0
Co Co42 1 0.11054400 0.59677700 0.25100000 1.0
Co Co43 1 0.10718800 0.59284900 0.74820900 1.0
Co Co44 1 0.61056700 0.09511300 0.25159900 1.0
Co Co45 1 0.60881600 0.09588900 0.75137700 1.0
Co Co46 1 0.60581100 0.59544300 0.25065900 1.0
Co Co47 1 0.60820900 0.59303200 0.74953600 1.0
Co Co48 1 0.35716000 0.40531600 0.24773300 1.0
Co Co49 1 0.35875500 0.40427900 0.74836200 1.0
Co Co50 1 0.35405600 0.90373500 0.24738200 1.0
Co Co51 1 0.35721800 0.90427400 0.74793600 1.0
Co Co52 1 0.85929100 0.40526600 0.25166200 1.0
Co Co53 1 0.85488400 0.40437200 0.74899600 1.0
Co Co54 1 0.85988300 0.90656400 0.24985900 1.0
Co Co55 1 0.85743100 0.90444000 0.74829000 1.0
Cu Cu56 1 0.00344700 0.99951400 0.00190100 1.0
Cu Cu57 1 0.00272600 0.50044100 0.00058700 1.0
Cu Cu58 1 0.50373900 0.00033000 0.00103600 1.0
Cu Cu59 1 0.50368600 0.99989400 0.49970400 1.0
Cu Cu60 1 0.50312500 0.50081900 0.00064300 1.0
Cu Cu61 1 0.25336100 0.75065700 0.00122400 1.0
Cu Cu62 1 0.75380800 0.24989700 0.00022700 1.0
Cu Cu63 1 0.75396100 0.75070500 0.00143200 1.0
O O64 1 0.12006500 0.11892900 0.48361800 1.0
O O65 1 0.11817200 0.11896800 0.98560700 1.0
O O66 1 0.11971100 0.61871500 0.48336800 1.0
O O67 1 0.12101500 0.62290000 0.99101300 1.0
O O68 1 0.62009100 0.12012700 0.48608800 1.0
O O69 1 0.62306200 0.12070500 0.98962800 1.0
O O70 1 0.62043400 0.61925000 0.48406100 1.0
O O71 1 0.62048900 0.61625600 0.98481600 1.0
O O72 1 0.13572200 0.38538400 0.01659300 1.0
O O73 1 0.13624700 0.38118500 0.51572700 1.0
O O74 1 0.13186400 0.87801800 0.01650600 1.0
O O75 1 0.13645900 0.88111900 0.51564000 1.0
O O76 1 0.63261000 0.37903600 0.01025600 1.0
O O77 1 0.63609100 0.38061200 0.51543500 1.0
O O78 1 0.63639100 0.88398500 0.01552800 1.0
O O79 1 0.63387700 0.87970400 0.51352500 1.0
O O80 1 0.37092100 0.11533600 0.48546800 1.0
O O81 1 0.37203100 0.11524200 0.98599900 1.0
O O82 1 0.37010200 0.61504300 0.48392800 1.0
O O83 1 0.37020800 0.61580200 0.98901700 1.0
O O84 1 0.87002700 0.11519600 0.48413100 1.0
O O85 1 0.86988400 0.11483300 0.99064000 1.0
O O86 1 0.87074800 0.61490800 0.48425000 1.0
O O87 1 0.86908400 0.61269400 0.98578600 1.0
O O88 1 0.38543200 0.39057900 0.01773100 1.0
O O89 1 0.38557900 0.38405600 0.51466700 1.0
O O90 1 0.38273400 0.88346600 0.01186700 1.0
O O91 1 0.38553800 0.88415200 0.51389200 1.0
O O92 1 0.88005000 0.38424000 0.00988300 1.0
O O93 1 0.88666500 0.38505500 0.51587000 1.0
O O94 1 0.88647000 0.88722900 0.01884800 1.0
O O95 1 0.88595400 0.88447600 0.51557600 1.0
O O96 1 0.10104400 0.11895400 0.14814100 1.0
O O97 1 0.08992800 0.10903100 0.64102800 1.0
O O98 1 0.10602800 0.61909500 0.14780200 1.0
O O99 1 0.08785800 0.60848800 0.63914100 1.0
O O100 1 0.60690100 0.11611800 0.14815900 1.0
O O101 1 0.59666000 0.11653900 0.64677500 1.0
O O102 1 0.60261600 0.61794300 0.14767700 1.0
O O103 1 0.58797900 0.60772700 0.63968300 1.0
O O104 1 0.44710100 0.39103700 0.35821500 1.0
O O105 1 0.45860800 0.38441600 0.85224800 1.0
O O106 1 0.44710900 0.88400500 0.35245700 1.0
O O107 1 0.45162700 0.88250200 0.85221900 1.0
O O108 1 0.94837300 0.39095400 0.36098400 1.0
O O109 1 0.95374600 0.38435400 0.85313200 1.0
O O110 1 0.95002300 0.89252600 0.35981100 1.0
O O111 1 0.95035200 0.88253100 0.85283500 1.0
O O112 1 0.33982100 0.28028500 0.13862900 1.0
O O113 1 0.33734400 0.28085600 0.63865500 1.0
O O114 1 0.34635900 0.77932900 0.14324800 1.0
O O115 1 0.33751500 0.78155300 0.63827800 1.0
O O116 1 0.84539000 0.27996700 0.14612000 1.0
O O117 1 0.83631500 0.28225000 0.63922200 1.0
O O118 1 0.85697300 0.78102800 0.14621200 1.0
O O119 1 0.83665100 0.78134200 0.63867200 1.0
O O120 1 0.19718900 0.21584000 0.36019300 1.0
O O121 1 0.20182500 0.21905700 0.86201000 1.0
O O122 1 0.19839300 0.72000500 0.36096200 1.0
O O123 1 0.20012200 0.71635700 0.85429100 1.0
O O124 1 0.69815600 0.21863800 0.36138200 1.0
O O125 1 0.70059000 0.22136100 0.85643300 1.0
O O126 1 0.69721000 0.71747000 0.36049600 1.0
O O127 1 0.70105900 0.71880000 0.85490000 1.0
O O128 1 0.42030300 0.07114800 0.24993000 1.0
O O129 1 0.41889400 0.07084100 0.74988800 1.0
O O130 1 0.41454400 0.56950000 0.24436400 1.0
O O131 1 0.41865500 0.57095200 0.74900900 1.0
O O132 1 0.91382600 0.07186800 0.24535800 1.0
O O133 1 0.92058300 0.07107700 0.75000500 1.0
O O134 1 0.92156200 0.56971700 0.25011300 1.0
O O135 1 0.91886400 0.57002600 0.74953400 1.0
O O136 1 0.17023700 0.42990100 0.25069400 1.0
O O137 1 0.17063700 0.42794700 0.75018500 1.0
O O138 1 0.16332300 0.92434100 0.24456300 1.0
O O139 1 0.16954300 0.93020500 0.74983700 1.0
O O140 1 0.66942200 0.42986700 0.25072900 1.0
O O141 1 0.67004100 0.42998100 0.75566900 1.0
O O142 1 0.67128800 0.92870200 0.25061600 1.0
O O143 1 0.66959700 0.92918600 0.74971600 1.0
