La4Sm4Ni7AgO20
高熵材料 HEAMP-ID: mp-1076765 · 空间群: P1 (#1)
基础信息
化学式
La4Sm4Ni7AgO20
MP-ID
mp-1076765
元素数
5
位点数
144
密度
6.7017
g/cm³
体积
1,978.05
ų
晶胞参数 a
11.0180
Å
晶胞参数 b
11.5183
Å
晶胞参数 c
17.5337
Å
α 角
109.59
°
β 角
108.22
°
γ 角
89.88
°
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 |
|---|---|---|---|
| 5.67 | 15.5864 | 6.3 | (0,0,1) |
| 11.35 | 7.7932 | 32.1 | (0,0,2) |
| 22.31 | 3.9852 | 24.1 | (2,2,-2) |
| 22.36 | 3.9767 | 24.2 | (2,-2,0) |
| 22.82 | 3.8966 | 17.2 | (0,0,4) |
| 22.97 | 3.8711 | 4.8 | (0,2,-4) |
| 23.14 | 3.8444 | 3.5 | (0,2,2) |
| 25.07 | 3.5525 | 1.0 | (2,2,-4) |
| 25.07 | 3.5516 | 1.1 | (2,-2,2) |
| 25.13 | 3.5438 | 1.2 | (2,2,0) |
| 25.21 | 3.5328 | 1.2 | (2,-2,-2) |
| 31.06 | 2.8795 | 98.1 | (0,4,-2) |
| 32.05 | 2.7924 | 82.7 | (2,-2,4) |
| 32.08 | 2.7903 | 81.8 | (2,2,-6) |
| 32.18 | 2.7819 | 81.8 | (2,2,2) |
| 32.27 | 2.7741 | 82.1 | (2,-2,-4) |
| 32.51 | 2.7545 | 100.0 | (4,0,-2) |
| 32.57 | 2.7495 | 3.3 | (0,2,-6) |
| 32.76 | 2.7335 | 4.7 | (0,2,4) |
| 34.53 | 2.5977 | 5.1 | (0,0,6) |
| 35.59 | 2.5226 | 1.2 | (2,4,-4) |
| 35.64 | 2.5192 | 1.1 | (2,-4,2) |
| 35.65 | 2.5185 | 1.6 | (2,4,-2) |
| 35.72 | 2.5133 | 1.5 | (2,-4,0) |
能量属性
形成能/原子
-2.45998
eV/atom
能量/原子
-7.48447
eV/atom
凸包距离
0.1877
eV/atom
未修正能量
-6.6087
eV/atom
体积/原子
13.74
ų
c/a 比
1.5914
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
54.0028
μB
磁有序
FiM
磁性位点数
30
磁化强度/体积
0.027300
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
1.2328
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.2494
J/mol·K
Ω 参数
2.5615
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
51.468%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9870
越小混合越稳定
VEC
5.472
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-2.732
kJ/mol 且负值为放热混合
熵归一化
0.7660
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-1076765
参考引用
The crystal structure and related material properties of La4Sm4Ni7AgO20 were obtained from the Materials Project database (MP-ID: mp-1076765, 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_La4Sm4Ni7AgO20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.01800353
_cell_length_b 11.51833523
_cell_length_c 17.53365346
_cell_angle_alpha 109.59115035
_cell_angle_beta 108.22318009
_cell_angle_gamma 89.87854401
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Sm4Ni7AgO20
_chemical_formula_sum 'La16 Sm16 Ni28 Ag4 O80'
_cell_volume 1978.05385716
_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 0.30665362 0.06152996 0.60781070 1.0
La La1 1 0.30968283 0.56495537 0.61061791 1.0
La La2 1 0.80438333 0.06297544 0.60872114 1.0
La La3 1 0.80598030 0.56408373 0.61106236 1.0
La La4 1 0.19770273 0.43651630 0.38901024 1.0
La La5 1 0.19242542 0.43840603 0.88770212 1.0
La La6 1 0.69464281 0.43588914 0.38880601 1.0
La La7 1 0.69364777 0.93607221 0.38840983 1.0
La La8 1 0.05524216 0.29575458 0.60905032 1.0
La La9 1 0.05466526 0.79798210 0.61020670 1.0
La La10 1 0.55727602 0.29690254 0.60952276 1.0
La La11 1 0.44466293 0.20159672 0.38808234 1.0
La La12 1 0.44172223 0.20440239 0.88940860 1.0
La La13 1 0.94700027 0.20172032 0.38849551 1.0
La La14 1 0.94244027 0.19971555 0.88642401 1.0
La La15 1 0.94790746 0.70520098 0.38962389 1.0
Sm Sm16 1 0.29777399 0.06816706 0.11272456 1.0
Sm Sm17 1 0.30811591 0.56528453 0.11579085 1.0
Sm Sm18 1 0.79513764 0.07068700 0.11164107 1.0
Sm Sm19 1 0.79832911 0.55937879 0.11529701 1.0
Sm Sm20 1 0.19556820 0.93419849 0.39021531 1.0
Sm Sm21 1 0.18893489 0.93368679 0.88780916 1.0
Sm Sm22 1 0.68085359 0.43399598 0.88731539 1.0
Sm Sm23 1 0.68315854 0.93289859 0.88134358 1.0
Sm Sm24 1 0.05335903 0.29809999 0.11396764 1.0
Sm Sm25 1 0.05814173 0.79543561 0.11702072 1.0
Sm Sm26 1 0.55348901 0.30047659 0.11199254 1.0
Sm Sm27 1 0.54057146 0.79384899 0.11202729 1.0
Sm Sm28 1 0.55414447 0.79252960 0.60633821 1.0
Sm Sm29 1 0.44422625 0.70795769 0.39248424 1.0
Sm Sm30 1 0.43409755 0.69951136 0.88827016 1.0
Sm Sm31 1 0.94273976 0.70735312 0.88713402 1.0
Ni Ni32 1 0.00495465 0.99965894 0.49887258 1.0
Ni Ni33 1 0.00512323 0.49997958 0.49968466 1.0
Ni Ni34 1 0.50420808 0.99869734 0.49874598 1.0
Ni Ni35 1 0.50202294 0.49947304 0.00177686 1.0
Ni Ni36 1 0.50400456 0.50025894 0.49844389 1.0
Ni Ni37 1 0.25570246 0.25397344 0.00191562 1.0
Ni Ni38 1 0.25493113 0.24888022 0.49930594 1.0
Ni Ni39 1 0.25327610 0.74954324 0.00299919 1.0
Ni Ni40 1 0.25557695 0.74968587 0.49931739 1.0
Ni Ni41 1 0.75144903 0.25226314 0.00042697 1.0
Ni Ni42 1 0.75381269 0.25002054 0.49905743 1.0
Ni Ni43 1 0.75307206 0.74894691 0.49828500 1.0
Ni Ni44 1 0.10809420 0.09612885 0.25117727 1.0
Ni Ni45 1 0.10914950 0.09599781 0.75149441 1.0
Ni Ni46 1 0.11042982 0.59995841 0.25028414 1.0
Ni Ni47 1 0.10921922 0.59989168 0.75118598 1.0
Ni Ni48 1 0.60819678 0.09526059 0.24939210 1.0
Ni Ni49 1 0.60631313 0.09649031 0.74952251 1.0
Ni Ni50 1 0.60588120 0.59873760 0.24965276 1.0
Ni Ni51 1 0.60902223 0.60142643 0.75084822 1.0
Ni Ni52 1 0.35708142 0.40292467 0.24763078 1.0
Ni Ni53 1 0.35952539 0.40373224 0.74929761 1.0
Ni Ni54 1 0.35568023 0.90135480 0.24976556 1.0
Ni Ni55 1 0.36131005 0.90062607 0.74878415 1.0
Ni Ni56 1 0.85676440 0.40054022 0.24853995 1.0
Ni Ni57 1 0.85493672 0.40417434 0.74949737 1.0
Ni Ni58 1 0.85934031 0.90105555 0.24778438 1.0
Ni Ni59 1 0.85544853 0.89846445 0.74769816 1.0
Ag Ag60 1 0.99870945 0.00209496 0.00228780 1.0
Ag Ag61 1 0.00280626 0.49903559 0.00123964 1.0
Ag Ag62 1 0.49626059 0.00260527 0.00242681 1.0
Ag Ag63 1 0.74650372 0.74644267 0.00258089 1.0
O O64 1 0.12020439 0.11585674 0.48145777 1.0
O O65 1 0.11785616 0.12530586 0.97940315 1.0
O O66 1 0.11930435 0.61897388 0.48293982 1.0
O O67 1 0.10995769 0.62481407 0.97314647 1.0
O O68 1 0.61682421 0.11870165 0.48156242 1.0
O O69 1 0.61569809 0.12507475 0.98069078 1.0
O O70 1 0.61278229 0.62093124 0.47885691 1.0
O O71 1 0.59820853 0.60623602 0.96641771 1.0
O O72 1 0.14878904 0.38476651 0.03860693 1.0
O O73 1 0.13656917 0.38166615 0.51895877 1.0
O O74 1 0.14018123 0.88008594 0.02869669 1.0
O O75 1 0.13638733 0.88090109 0.51641032 1.0
O O76 1 0.63524519 0.38377861 0.02308213 1.0
O O77 1 0.63621142 0.38316752 0.51699761 1.0
O O78 1 0.63439401 0.88613220 0.03709328 1.0
O O79 1 0.63190965 0.87726567 0.51673082 1.0
O O80 1 0.36388268 0.10704316 0.47868798 1.0
O O81 1 0.34911225 0.10977420 0.96920201 1.0
O O82 1 0.37043491 0.61526794 0.47957345 1.0
O O83 1 0.36769832 0.61478675 0.98483916 1.0
O O84 1 0.86872481 0.11371087 0.48234267 1.0
O O85 1 0.84762579 0.10769450 0.97088334 1.0
O O86 1 0.86814040 0.61280333 0.48142059 1.0
O O87 1 0.85098379 0.59814344 0.96257280 1.0
O O88 1 0.38774918 0.39166935 0.02489352 1.0
O O89 1 0.38610683 0.38618995 0.51679134 1.0
O O90 1 0.37967679 0.88762536 0.02804158 1.0
O O91 1 0.38893274 0.88302814 0.51626487 1.0
O O92 1 0.88276612 0.39028866 0.02976253 1.0
O O93 1 0.88610561 0.38701284 0.51729462 1.0
O O94 1 0.88497064 0.89235856 0.03295622 1.0
O O95 1 0.88533335 0.88594028 0.51610361 1.0
O O96 1 0.12845392 0.13744611 0.15792495 1.0
O O97 1 0.08458665 0.10659799 0.63866061 1.0
O O98 1 0.13462281 0.63474630 0.15687982 1.0
O O99 1 0.08304487 0.61102870 0.63862155 1.0
O O100 1 0.62616668 0.14049869 0.15786331 1.0
O O101 1 0.58480877 0.10800626 0.63738153 1.0
O O102 1 0.59671735 0.61280723 0.13851331 1.0
O O103 1 0.57785444 0.60899498 0.63536879 1.0
O O104 1 0.44283925 0.38987994 0.36043537 1.0
O O105 1 0.44959314 0.38951989 0.86078075 1.0
O O106 1 0.44598836 0.89003382 0.36176972 1.0
O O107 1 0.47072054 0.86338371 0.84664113 1.0
O O108 1 0.94492307 0.39161443 0.36164679 1.0
O O109 1 0.96390758 0.36571216 0.84462224 1.0
O O110 1 0.95338816 0.89541860 0.36243337 1.0
O O111 1 0.97591131 0.87076210 0.84403700 1.0
O O112 1 0.35918636 0.27558536 0.13983340 1.0
O O113 1 0.33675274 0.28023091 0.63697044 1.0
O O114 1 0.34841117 0.77627422 0.14024880 1.0
O O115 1 0.33997559 0.78062448 0.63459969 1.0
O O116 1 0.85095419 0.27726896 0.13798984 1.0
O O117 1 0.82677885 0.28123452 0.63465458 1.0
O O118 1 0.87968963 0.76122163 0.15510417 1.0
O O119 1 0.82584555 0.77751157 0.63296358 1.0
O O120 1 0.19301798 0.22093158 0.36494680 1.0
O O121 1 0.19992451 0.22470469 0.86266335 1.0
O O122 1 0.19997739 0.72290985 0.36448827 1.0
O O123 1 0.21504118 0.72270751 0.86278965 1.0
O O124 1 0.69311444 0.21890722 0.36386676 1.0
O O125 1 0.69541677 0.22558869 0.86162686 1.0
O O126 1 0.69778366 0.72069776 0.36160392 1.0
O O127 1 0.72761806 0.73367090 0.84438196 1.0
O O128 1 0.42227747 0.06272091 0.24555012 1.0
O O129 1 0.42408831 0.06619704 0.74948448 1.0
O O130 1 0.42484371 0.57120305 0.25270024 1.0
O O131 1 0.42646121 0.56930119 0.75378936 1.0
O O132 1 0.92072452 0.06585497 0.24446437 1.0
O O133 1 0.92444840 0.06128805 0.74789701 1.0
O O134 1 0.92398450 0.56293188 0.24772411 1.0
O O135 1 0.92809576 0.56828113 0.75341137 1.0
O O136 1 0.17268624 0.43302920 0.24705580 1.0
O O137 1 0.17778945 0.43593590 0.74893457 1.0
O O138 1 0.17372309 0.93237100 0.25283164 1.0
O O139 1 0.18089518 0.93334407 0.75427168 1.0
O O140 1 0.67265117 0.43475134 0.24594459 1.0
O O141 1 0.67136183 0.43483848 0.75348856 1.0
O O142 1 0.67171404 0.92770832 0.24614364 1.0
O O143 1 0.67098960 0.93119015 0.74706611 1.0
