La5Sm3Ni7AgO20
高熵材料 HEAMP-ID: mp-1076656 · 空间群: P1 (#1)
基础信息
化学式
La5Sm3Ni7AgO20
MP-ID
mp-1076656
元素数
5
位点数
144
密度
6.6375
g/cm³
体积
1,985.72
ų
晶胞参数 a
11.0282
Å
晶胞参数 b
11.5132
Å
晶胞参数 c
17.6028
Å
α 角
109.51
°
β 角
108.41
°
γ 角
89.83
°
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 |
|---|---|---|---|
| 5.65 | 15.6394 | 6.2 | (0,0,1) |
| 11.32 | 7.8197 | 32.3 | (0,0,2) |
| 22.29 | 3.9877 | 23.1 | (2,2,-2) |
| 22.36 | 3.9763 | 23.2 | (2,-2,0) |
| 22.74 | 3.9098 | 16.6 | (0,0,4) |
| 22.94 | 3.8770 | 4.8 | (0,2,-4) |
| 23.09 | 3.8513 | 3.4 | (0,2,2) |
| 25.01 | 3.5611 | 1.0 | (2,2,-4) |
| 25.09 | 3.5491 | 1.2 | (2,-2,2) |
| 25.13 | 3.5439 | 1.2 | (2,2,0) |
| 25.16 | 3.5397 | 1.0 | (2,-2,-2) |
| 31.07 | 2.8782 | 97.8 | (0,4,-2) |
| 31.96 | 2.8002 | 82.0 | (2,2,-6) |
| 32.05 | 2.7925 | 82.1 | (2,-2,4) |
| 32.16 | 2.7835 | 81.6 | (2,2,2) |
| 32.16 | 2.7833 | 82.9 | (2,-2,-4) |
| 32.48 | 2.7570 | 100.0 | (4,0,-2) |
| 32.49 | 2.7561 | 3.5 | (0,2,-6) |
| 32.67 | 2.7407 | 4.5 | (0,2,4) |
| 34.41 | 2.6066 | 5.0 | (0,0,6) |
| 35.57 | 2.5239 | 1.2 | (2,4,-4) |
| 35.65 | 2.5184 | 1.4 | (2,4,-2) |
| 35.67 | 2.5174 | 1.2 | (2,-4,2) |
| 35.72 | 2.5133 | 1.4 | (2,-4,0) |
能量属性
形成能/原子
-2.18942
eV/atom
能量/原子
-7.21994
eV/atom
凸包距离
0.4593
eV/atom
未修正能量
-6.3442
eV/atom
体积/原子
13.79
ų
c/a 比
1.5962
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
0.7295
μB
磁有序
FiM
磁性位点数
25
磁化强度/体积
0.000370
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
1.9811
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
51.760%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9898
越小混合越稳定
VEC
5.389
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-3.490
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-1076656
参考引用
The crystal structure and related material properties of La5Sm3Ni7AgO20 were obtained from the Materials Project database (MP-ID: mp-1076656, 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_La5Sm3Ni7AgO20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.02820216
_cell_length_b 11.51320221
_cell_length_c 17.60283934
_cell_angle_alpha 109.50528658
_cell_angle_beta 108.41265464
_cell_angle_gamma 89.83478062
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5Sm3Ni7AgO20
_chemical_formula_sum 'La20 Sm12 Ni28 Ag4 O80'
_cell_volume 1985.71939933
_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 0.30638100 0.06136200 0.60814900 1.0
La La1 1 0.30941300 0.56516200 0.60947400 1.0
La La2 1 0.80452700 0.06357200 0.60901700 1.0
La La3 1 0.80501200 0.56382500 0.61063600 1.0
La La4 1 0.19697800 0.43585000 0.39046400 1.0
La La5 1 0.19030200 0.43671800 0.88741400 1.0
La La6 1 0.19422000 0.93669500 0.38772800 1.0
La La7 1 0.69599400 0.43540200 0.38953400 1.0
La La8 1 0.69791700 0.93686900 0.38918200 1.0
La La9 1 0.05499200 0.30218000 0.11453000 1.0
La La10 1 0.05557700 0.29618200 0.60907800 1.0
La La11 1 0.05409100 0.79817700 0.61034800 1.0
La La12 1 0.55700800 0.29721000 0.61021900 1.0
La La13 1 0.44724600 0.20271100 0.38951500 1.0
La La14 1 0.44257900 0.20516500 0.89001600 1.0
La La15 1 0.44484100 0.70299800 0.38924300 1.0
La La16 1 0.43481800 0.69568600 0.88720900 1.0
La La17 1 0.94642300 0.20247600 0.38912900 1.0
La La18 1 0.94142200 0.19828900 0.88523100 1.0
La La19 1 0.94844800 0.70400800 0.38962200 1.0
Sm Sm20 1 0.29963800 0.06661300 0.11371200 1.0
Sm Sm21 1 0.30868300 0.56467100 0.11255700 1.0
Sm Sm22 1 0.79359100 0.07023600 0.11257200 1.0
Sm Sm23 1 0.79416500 0.56023700 0.11427500 1.0
Sm Sm24 1 0.18657000 0.93540000 0.88718500 1.0
Sm Sm25 1 0.68474400 0.43350000 0.88889900 1.0
Sm Sm26 1 0.68412900 0.93434500 0.88015900 1.0
Sm Sm27 1 0.05765700 0.79214200 0.11411700 1.0
Sm Sm28 1 0.55415900 0.30011500 0.11247500 1.0
Sm Sm29 1 0.54113000 0.79437400 0.11348500 1.0
Sm Sm30 1 0.55461100 0.79262300 0.60641100 1.0
Sm Sm31 1 0.94341400 0.70748100 0.88608300 1.0
Ni Ni32 1 0.00454400 0.00017400 0.50010900 1.0
Ni Ni33 1 0.00481700 0.50059200 0.50032900 1.0
Ni Ni34 1 0.50499900 0.99876400 0.49960100 1.0
Ni Ni35 1 0.50113800 0.49691600 0.00140400 1.0
Ni Ni36 1 0.50461700 0.49996000 0.49942900 1.0
Ni Ni37 1 0.25641700 0.25216400 0.00096700 1.0
Ni Ni38 1 0.25494500 0.24959900 0.50009000 1.0
Ni Ni39 1 0.25348200 0.75021400 0.00299000 1.0
Ni Ni40 1 0.25509700 0.75059800 0.50049300 1.0
Ni Ni41 1 0.75023100 0.25154600 0.99990800 1.0
Ni Ni42 1 0.75401300 0.24998600 0.49978800 1.0
Ni Ni43 1 0.75388100 0.74962500 0.49924000 1.0
Ni Ni44 1 0.10732000 0.09604500 0.25026800 1.0
Ni Ni45 1 0.10974600 0.09576900 0.75133100 1.0
Ni Ni46 1 0.10872900 0.60041100 0.25000000 1.0
Ni Ni47 1 0.10812800 0.59994700 0.75106900 1.0
Ni Ni48 1 0.60883700 0.09547300 0.25001900 1.0
Ni Ni49 1 0.60591100 0.09683100 0.74924800 1.0
Ni Ni50 1 0.60838300 0.59751600 0.24943400 1.0
Ni Ni51 1 0.61156300 0.60003300 0.75014800 1.0
Ni Ni52 1 0.36008500 0.40127200 0.24722600 1.0
Ni Ni53 1 0.35990100 0.40266900 0.74902100 1.0
Ni Ni54 1 0.35697600 0.90250100 0.24832600 1.0
Ni Ni55 1 0.36112400 0.90228400 0.74840300 1.0
Ni Ni56 1 0.85560300 0.40048100 0.24835300 1.0
Ni Ni57 1 0.85511900 0.40435400 0.74922100 1.0
Ni Ni58 1 0.85767400 0.90043500 0.24717500 1.0
Ni Ni59 1 0.85502100 0.89850200 0.74708400 1.0
Ag Ag60 1 0.99960600 0.00394000 0.00306100 1.0
Ag Ag61 1 0.00140500 0.50032300 0.00037600 1.0
Ag Ag62 1 0.49635300 0.00033800 0.00169400 1.0
Ag Ag63 1 0.74749900 0.74858900 0.00282800 1.0
O O64 1 0.11856900 0.11924900 0.48368200 1.0
O O65 1 0.11748600 0.12257100 0.97582200 1.0
O O66 1 0.11904400 0.61906500 0.48370100 1.0
O O67 1 0.11052500 0.62647900 0.97472100 1.0
O O68 1 0.61764200 0.11721100 0.48147100 1.0
O O69 1 0.61617800 0.12166500 0.97972200 1.0
O O70 1 0.61670700 0.61974900 0.48219500 1.0
O O71 1 0.60754500 0.60323100 0.97320800 1.0
O O72 1 0.14822100 0.38461300 0.03210700 1.0
O O73 1 0.13622100 0.38203900 0.51844500 1.0
O O74 1 0.14000000 0.88098700 0.02868700 1.0
O O75 1 0.13565100 0.88164300 0.51841700 1.0
O O76 1 0.63238100 0.38024700 0.02307600 1.0
O O77 1 0.63533500 0.38172800 0.51684700 1.0
O O78 1 0.63681300 0.88759900 0.04156700 1.0
O O79 1 0.63437400 0.87933100 0.51895800 1.0
O O80 1 0.36815700 0.11188500 0.48221100 1.0
O O81 1 0.35018000 0.10875600 0.96874100 1.0
O O82 1 0.36943000 0.61449500 0.48212400 1.0
O O83 1 0.36688300 0.61308300 0.98715400 1.0
O O84 1 0.86930100 0.11465400 0.48330800 1.0
O O85 1 0.84842300 0.10871400 0.96955100 1.0
O O86 1 0.86817500 0.61334700 0.48100900 1.0
O O87 1 0.85314300 0.60249600 0.96065000 1.0
O O88 1 0.38856600 0.38907500 0.02451600 1.0
O O89 1 0.38551800 0.38551000 0.51580900 1.0
O O90 1 0.38114000 0.88840200 0.03018600 1.0
O O91 1 0.39037000 0.88370900 0.51882600 1.0
O O92 1 0.87320300 0.39415000 0.02450700 1.0
O O93 1 0.88556500 0.38683500 0.51674600 1.0
O O94 1 0.88477700 0.89500000 0.03286000 1.0
O O95 1 0.88531000 0.88610900 0.51674000 1.0
O O96 1 0.13014600 0.13753300 0.15817400 1.0
O O97 1 0.08396800 0.10733500 0.63889300 1.0
O O98 1 0.13631400 0.63238100 0.15693100 1.0
O O99 1 0.08281300 0.61060300 0.63890500 1.0
O O100 1 0.62370000 0.13921800 0.15740300 1.0
O O101 1 0.58634500 0.10905200 0.63796400 1.0
O O102 1 0.59666100 0.61199200 0.13886100 1.0
O O103 1 0.58055700 0.60860100 0.63551100 1.0
O O104 1 0.44616000 0.39151200 0.36082800 1.0
O O105 1 0.45080900 0.39246100 0.86135800 1.0
O O106 1 0.44346400 0.89219900 0.36146900 1.0
O O107 1 0.47172800 0.86501100 0.84596800 1.0
O O108 1 0.94472300 0.39159300 0.36122800 1.0
O O109 1 0.96315100 0.36552100 0.84454500 1.0
O O110 1 0.94299100 0.89543900 0.36305600 1.0
O O111 1 0.97337000 0.87297700 0.84454400 1.0
O O112 1 0.35589800 0.27400000 0.13838200 1.0
O O113 1 0.33602500 0.27979800 0.63690900 1.0
O O114 1 0.34872900 0.77661000 0.14025100 1.0
O O115 1 0.34010100 0.78129700 0.63520700 1.0
O O116 1 0.84375800 0.27744600 0.13687200 1.0
O O117 1 0.82763600 0.28215100 0.63482600 1.0
O O118 1 0.88119700 0.76148900 0.15560500 1.0
O O119 1 0.82759700 0.77744100 0.63335700 1.0
O O120 1 0.19207500 0.21825800 0.36488600 1.0
O O121 1 0.20150500 0.22396400 0.86156800 1.0
O O122 1 0.19014600 0.72258600 0.36534100 1.0
O O123 1 0.20915900 0.72380700 0.86383000 1.0
O O124 1 0.69399900 0.21825900 0.36473100 1.0
O O125 1 0.69404300 0.22445400 0.86127000 1.0
O O126 1 0.69536100 0.72001000 0.36204100 1.0
O O127 1 0.72678300 0.73460300 0.84448100 1.0
O O128 1 0.42381200 0.06495000 0.24629500 1.0
O O129 1 0.42365100 0.06777800 0.74951200 1.0
O O130 1 0.42639300 0.56491700 0.24648700 1.0
O O131 1 0.42802200 0.56476600 0.74933200 1.0
O O132 1 0.92079600 0.06561800 0.24547500 1.0
O O133 1 0.92480400 0.06126500 0.74780200 1.0
O O134 1 0.92232300 0.56191400 0.24630600 1.0
O O135 1 0.92740400 0.56866400 0.75329100 1.0
O O136 1 0.17937000 0.43800600 0.25218300 1.0
O O137 1 0.17869600 0.43711900 0.74985100 1.0
O O138 1 0.17339100 0.93187100 0.24652500 1.0
O O139 1 0.18079500 0.93330300 0.75421000 1.0
O O140 1 0.67269900 0.43324200 0.24660700 1.0
O O141 1 0.67304900 0.43436100 0.75452100 1.0
O O142 1 0.67094700 0.92765400 0.24655100 1.0
O O143 1 0.67026000 0.93121700 0.74599200 1.0
