La4Sm4Co7AgO20
高熵材料 HEAMP-ID: mp-1076724 · 空间群: P1 (#1)
基础信息
化学式
La4Sm4Co7AgO20
MP-ID
mp-1076724
元素数
5
位点数
144
密度
6.7792
g/cm³
体积
1,957.06
ų
晶胞参数 a
10.7746
Å
晶胞参数 b
11.4592
Å
晶胞参数 c
17.6935
Å
α 角
108.92
°
β 角
107.70
°
γ 角
89.96
°
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 |
|---|---|---|---|
| 5.58 | 15.8507 | 2.9 | (0,0,1) |
| 8.21 | 10.7757 | 1.2 | (0,1,0) |
| 11.16 | 7.9253 | 17.2 | (0,0,2) |
| 22.44 | 3.9627 | 20.2 | (0,0,4) |
| 22.65 | 3.9261 | 26.3 | (2,2,-2) |
| 22.66 | 3.9236 | 25.8 | (2,-2,0) |
| 22.89 | 3.8848 | 4.9 | (0,2,-4) |
| 22.90 | 3.8836 | 5.0 | (0,2,2) |
| 25.31 | 3.5185 | 2.9 | (2,2,0) |
| 25.32 | 3.5176 | 2.8 | (2,2,-4) |
| 25.32 | 3.5173 | 2.9 | (2,-2,2) |
| 25.34 | 3.5152 | 2.9 | (2,-2,-2) |
| 31.22 | 2.8648 | 100.0 | (0,4,-2) |
| 32.09 | 2.7895 | 79.0 | (2,2,2) |
| 32.09 | 2.7892 | 80.1 | (2,-2,4) |
| 32.10 | 2.7885 | 79.5 | (2,2,-6) |
| 32.12 | 2.7871 | 79.8 | (2,-2,-4) |
| 32.27 | 2.7742 | 3.5 | (0,2,-6) |
| 32.28 | 2.7735 | 3.5 | (0,2,4) |
| 33.26 | 2.6937 | 98.9 | (4,0,-2) |
| 33.93 | 2.6418 | 9.0 | (0,0,6) |
| 35.94 | 2.4985 | 1.5 | (2,4,-2) |
| 35.95 | 2.4984 | 1.5 | (2,4,-4) |
| 35.96 | 2.4974 | 1.1 | (2,-4,2) |
能量属性
形成能/原子
-2.57570
eV/atom
能量/原子
-7.86333
eV/atom
凸包距离
0.1109
eV/atom
未修正能量
-7.1632
eV/atom
体积/原子
13.59
ų
c/a 比
1.6422
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
80.0133
μB
磁有序
FM
磁性位点数
28
磁化强度/体积
0.040880
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
3.1915
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
51.444%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9910
越小混合越稳定
VEC
5.278
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-2.218
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-1076724
参考引用
The crystal structure and related material properties of La4Sm4Co7AgO20 were obtained from the Materials Project database (MP-ID: mp-1076724, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_La4Sm4Co7AgO20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.77460862
_cell_length_b 11.45922384
_cell_length_c 17.69349558
_cell_angle_alpha 108.92212737
_cell_angle_beta 107.69853581
_cell_angle_gamma 89.96437697
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Sm4Co7AgO20
_chemical_formula_sum 'La16 Sm16 Co28 Ag4 O80'
_cell_volume 1957.05991720
_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 0.30904925 0.06199581 0.61135418 1.0
La La1 1 0.31070087 0.56538249 0.61593463 1.0
La La2 1 0.80581557 0.06575669 0.60972172 1.0
La La3 1 0.80831138 0.56686930 0.61418304 1.0
La La4 1 0.19699794 0.43327190 0.38649635 1.0
La La5 1 0.19382552 0.43778852 0.88740869 1.0
La La6 1 0.69633265 0.43320318 0.38684833 1.0
La La7 1 0.69172855 0.93270134 0.38407525 1.0
La La8 1 0.05771803 0.29663370 0.61139493 1.0
La La9 1 0.05757709 0.80171468 0.61444302 1.0
La La10 1 0.55887673 0.29701466 0.61334355 1.0
La La11 1 0.44476448 0.20334217 0.38578471 1.0
La La12 1 0.44578906 0.19966661 0.88806801 1.0
La La13 1 0.94476343 0.20079474 0.38486323 1.0
La La14 1 0.94480744 0.20497488 0.88998493 1.0
La La15 1 0.94479586 0.70199549 0.38617153 1.0
Sm Sm16 1 0.30180371 0.06917851 0.10911619 1.0
Sm Sm17 1 0.30297168 0.56686981 0.11074346 1.0
Sm Sm18 1 0.80423178 0.06716513 0.11015677 1.0
Sm Sm19 1 0.80523252 0.56344442 0.11047501 1.0
Sm Sm20 1 0.19652370 0.93050235 0.38702722 1.0
Sm Sm21 1 0.19248795 0.93704296 0.89149741 1.0
Sm Sm22 1 0.69471204 0.43428569 0.89041518 1.0
Sm Sm23 1 0.69392053 0.93397964 0.89048463 1.0
Sm Sm24 1 0.05401185 0.29295224 0.11009057 1.0
Sm Sm25 1 0.05615000 0.79377750 0.11128823 1.0
Sm Sm26 1 0.55404043 0.29352410 0.10996319 1.0
Sm Sm27 1 0.55385054 0.79330273 0.11044196 1.0
Sm Sm28 1 0.55718598 0.79233369 0.61044362 1.0
Sm Sm29 1 0.44629824 0.70791115 0.38848551 1.0
Sm Sm30 1 0.44596564 0.70566869 0.89130886 1.0
Sm Sm31 1 0.94256712 0.70832231 0.89141043 1.0
Co Co32 1 0.00628657 0.00029821 0.00225312 1.0
Co Co33 1 0.00786999 0.99981947 0.50094723 1.0
Co Co34 1 0.00490831 0.50140246 0.00058541 1.0
Co Co35 1 0.00407093 0.49853939 0.49496459 1.0
Co Co36 1 0.50954564 0.00115166 0.00702317 1.0
Co Co37 1 0.50365150 0.99755776 0.49700471 1.0
Co Co38 1 0.50991990 0.50266014 0.00603908 1.0
Co Co39 1 0.50407426 0.50071353 0.49748277 1.0
Co Co40 1 0.25773229 0.25301001 0.00356554 1.0
Co Co41 1 0.25420814 0.24535189 0.49409730 1.0
Co Co42 1 0.25982650 0.75586435 0.00715175 1.0
Co Co43 1 0.25438345 0.74604496 0.49504077 1.0
Co Co44 1 0.75725857 0.25187575 0.00352879 1.0
Co Co45 1 0.75437146 0.25025268 0.49945471 1.0
Co Co46 1 0.75580986 0.74868166 0.99859831 1.0
Co Co47 1 0.75459534 0.74954936 0.49926632 1.0
Co Co48 1 0.10704464 0.09198940 0.24631629 1.0
Co Co49 1 0.10387338 0.09945191 0.75291458 1.0
Co Co50 1 0.10811211 0.59392840 0.24668241 1.0
Co Co51 1 0.59847350 0.09317929 0.24546757 1.0
Co Co52 1 0.61288495 0.09468576 0.75149687 1.0
Co Co53 1 0.60308491 0.59310433 0.24671812 1.0
Co Co54 1 0.61826383 0.60009733 0.75364002 1.0
Co Co55 1 0.35624331 0.40726237 0.24705611 1.0
Co Co56 1 0.35865558 0.90505751 0.24741836 1.0
Co Co57 1 0.85532612 0.40201517 0.24528352 1.0
Co Co58 1 0.85961948 0.40864882 0.75339355 1.0
Co Co59 1 0.86156179 0.90536614 0.75256536 1.0
Ag Ag60 1 0.12045397 0.62052612 0.75293986 1.0
Ag Ag61 1 0.37357159 0.38378847 0.75170050 1.0
Ag Ag62 1 0.36572084 0.88248067 0.75191208 1.0
Ag Ag63 1 0.86665295 0.88342381 0.24703175 1.0
O O64 1 0.12168956 0.11310928 0.47857905 1.0
O O65 1 0.12111574 0.11827768 0.98552899 1.0
O O66 1 0.11705931 0.61340612 0.47187016 1.0
O O67 1 0.11781610 0.62606583 0.98519773 1.0
O O68 1 0.61916837 0.11732239 0.48277528 1.0
O O69 1 0.62263018 0.12068348 0.98719901 1.0
O O70 1 0.61752513 0.62148075 0.48225389 1.0
O O71 1 0.61860629 0.61855694 0.98002442 1.0
O O72 1 0.13926376 0.38467180 0.02491128 1.0
O O73 1 0.13445842 0.37616262 0.50968214 1.0
O O74 1 0.13941792 0.88603115 0.02313468 1.0
O O75 1 0.14109925 0.88031203 0.51971374 1.0
O O76 1 0.64391289 0.38559988 0.02872018 1.0
O O77 1 0.63529927 0.38274257 0.51567295 1.0
O O78 1 0.64385094 0.88289022 0.02731051 1.0
O O79 1 0.63256580 0.87661268 0.51598682 1.0
O O80 1 0.36484721 0.10508506 0.47366435 1.0
O O81 1 0.36793026 0.11037327 0.98547415 1.0
O O82 1 0.37111608 0.61337274 0.47349715 1.0
O O83 1 0.37499003 0.61942490 0.99013313 1.0
O O84 1 0.87015950 0.11440202 0.48367584 1.0
O O85 1 0.86774033 0.11028792 0.98350983 1.0
O O86 1 0.86764498 0.61521272 0.47981844 1.0
O O87 1 0.86336336 0.60709469 0.97226482 1.0
O O88 1 0.39262778 0.39205922 0.02833690 1.0
O O89 1 0.38507617 0.38544760 0.51248952 1.0
O O90 1 0.39504699 0.89460958 0.03310094 1.0
O O91 1 0.38637344 0.88021550 0.51036054 1.0
O O92 1 0.88805498 0.38924718 0.02137835 1.0
O O93 1 0.88454642 0.38567286 0.51460799 1.0
O O94 1 0.88775184 0.88693365 0.01792685 1.0
O O95 1 0.88674364 0.88380715 0.51743407 1.0
O O96 1 0.09870420 0.11320642 0.13927269 1.0
O O97 1 0.08743895 0.10450577 0.64010337 1.0
O O98 1 0.09623929 0.61377789 0.13900966 1.0
O O99 1 0.08562945 0.60538767 0.62321171 1.0
O O100 1 0.60196177 0.11618890 0.14194733 1.0
O O101 1 0.58927748 0.10718736 0.63880486 1.0
O O102 1 0.60026249 0.61401808 0.14109880 1.0
O O103 1 0.58822300 0.61064505 0.63854074 1.0
O O104 1 0.44819506 0.39084878 0.35686248 1.0
O O105 1 0.46858709 0.39499381 0.87959729 1.0
O O106 1 0.44790427 0.88921932 0.35845792 1.0
O O107 1 0.47376569 0.89412732 0.87973705 1.0
O O108 1 0.94125468 0.39172395 0.35724300 1.0
O O109 1 0.95000995 0.39017303 0.86312047 1.0
O O110 1 0.96724148 0.89429800 0.37382495 1.0
O O111 1 0.95822193 0.89094402 0.86291655 1.0
O O112 1 0.34869026 0.27888026 0.14105943 1.0
O O113 1 0.33464373 0.27076723 0.62217394 1.0
O O114 1 0.34232675 0.77495077 0.14084260 1.0
O O115 1 0.34634110 0.76868507 0.62397955 1.0
O O116 1 0.85048552 0.27776878 0.13853531 1.0
O O117 1 0.83173360 0.28379676 0.64012939 1.0
O O118 1 0.84782775 0.76190590 0.12282469 1.0
O O119 1 0.83436801 0.78202973 0.63987819 1.0
O O120 1 0.20011729 0.21698245 0.35710112 1.0
O O121 1 0.20068352 0.22138225 0.86406870 1.0
O O122 1 0.20372028 0.71913032 0.35529981 1.0
O O123 1 0.22437435 0.73783122 0.87990139 1.0
O O124 1 0.69376545 0.21564077 0.35746120 1.0
O O125 1 0.70312860 0.22278817 0.86288293 1.0
O O126 1 0.69219559 0.71718089 0.35792055 1.0
O O127 1 0.71059800 0.72880278 0.86338317 1.0
O O128 1 0.40668751 0.07324103 0.24427413 1.0
O O129 1 0.42610714 0.08863762 0.75055790 1.0
O O130 1 0.41289645 0.57566373 0.24858774 1.0
O O131 1 0.43181236 0.59608223 0.75655805 1.0
O O132 1 0.91962165 0.09038862 0.24470311 1.0
O O133 1 0.91053101 0.07459869 0.75034015 1.0
O O134 1 0.91662741 0.56728347 0.24416651 1.0
O O135 1 0.88381714 0.58098207 0.75561764 1.0
O O136 1 0.16394227 0.42501192 0.24329113 1.0
O O137 1 0.13227500 0.40903727 0.74963610 1.0
O O138 1 0.16691338 0.92480551 0.24858913 1.0
O O139 1 0.14001877 0.93236247 0.75664994 1.0
O O140 1 0.66359807 0.42561723 0.24425567 1.0
O O141 1 0.66655627 0.42830247 0.75521529 1.0
O O142 1 0.63196790 0.92421541 0.24538442 1.0
O O143 1 0.66935591 0.92568418 0.75178372 1.0
