基础信息
化学式
Li20Nb19O60
MP-ID
mp-686230
元素数
3
位点数
198
密度
4.2344
g/cm³
体积
2,246.29
ų
晶胞参数 a
5.6012
Å
晶胞参数 b
11.2289
Å
晶胞参数 c
56.1815
Å
α 角
55.60
°
β 角
55.72
°
γ 角
55.63
°
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 |
|---|---|---|---|
| 2.04 | 43.2715 | 31.6 | (0,0,1) |
| 4.08 | 21.6357 | 1.2 | (0,0,2) |
| 8.17 | 10.8179 | 2.3 | (0,0,4) |
| 9.69 | 9.1302 | 1.4 | (0,1,1) |
| 10.22 | 8.6543 | 2.3 | (0,0,5) |
| 10.24 | 8.6388 | 2.0 | (0,1,0) |
| 10.54 | 8.3934 | 1.2 | (0,1,4) |
| 11.15 | 7.9377 | 1.1 | (0,1,-1) |
| 11.56 | 7.6554 | 1.5 | (0,1,5) |
| 12.27 | 7.2119 | 1.0 | (0,0,6) |
| 23.24 | 3.8277 | 100.0 | (0,2,10) |
| 23.28 | 3.8203 | 99.2 | (1,2,0) |
| 23.31 | 3.8155 | 99.7 | (1,0,10) |
| 32.00 | 2.7971 | 39.1 | (1,2,20) |
| 32.03 | 2.7947 | 38.9 | (1,4,10) |
| 32.11 | 2.7879 | 38.8 | (2,2,10) |
| 34.20 | 2.6215 | 22.0 | (1,0,-10) |
| 34.23 | 2.6193 | 22.0 | (0,2,-10) |
| 34.27 | 2.6165 | 22.2 | (1,-2,0) |
| 38.08 | 2.3633 | 12.2 | (2,4,20) |
| 39.24 | 2.2958 | 3.7 | (0,2,20) |
| 39.30 | 2.2924 | 5.2 | (0,4,10) |
| 39.32 | 2.2912 | 5.3 | (1,0,20) |
| 39.33 | 2.2909 | 3.6 | (1,4,0) |
能量属性
形成能/原子
-2.76276
eV/atom
能量/原子
-8.08580
eV/atom
凸包距离
0.0569
eV/atom
未修正能量
-7.6694
eV/atom
体积/原子
11.34
ų
c/a 比
10.0302
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
6.6306
μB
磁有序
FiM
磁性位点数
11
磁化强度/体积
0.002950
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.606
元素家族
Metalloid-Nonmetal
溶质分数
0.394
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9434
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.8435
J/mol·K
Ω 参数
4.2971
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
45.815%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0722
越小混合越稳定
VEC
3.586
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-1.191
kJ/mol 且负值为放热混合
熵归一化
0.8587
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-686230
参考引用
The crystal structure and related material properties of Li20Nb19O60 were obtained from the Materials Project database (MP-ID: mp-686230, 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_Li20Nb19O60
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60124231
_cell_length_b 11.22887059
_cell_length_c 56.18149924
_cell_angle_alpha 55.59865515
_cell_angle_beta 55.72011340
_cell_angle_gamma 55.62501827
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li20Nb19O60
_chemical_formula_sum 'Li40 Nb38 O120'
_cell_volume 2246.28922203
_cell_formula_units_Z 2
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
Li Li0 1 0.30189923 0.13565497 0.02710080 1.0
Li Li1 1 0.27095250 0.64832699 0.02738061 1.0
Li Li2 1 0.27314344 0.13536156 0.13004699 1.0
Li Li3 1 0.78225158 0.39188533 0.07834673 1.0
Li Li4 1 0.30578185 0.13470013 0.22694288 1.0
Li Li5 1 0.28287436 0.64010235 0.12798127 1.0
Li Li6 1 0.76888954 0.39238348 0.17872689 1.0
Li Li7 1 0.78822530 0.88545984 0.07800964 1.0
Li Li8 1 0.28019462 0.14080041 0.32822493 1.0
Li Li9 1 0.27201731 0.64900544 0.22726748 1.0
Li Li10 1 0.78132932 0.39258292 0.27833005 1.0
Li Li11 1 0.79687652 0.90344742 0.17856376 1.0
Li Li12 1 0.28349725 0.63911377 0.32831903 1.0
Li Li13 1 0.28223175 0.14044362 0.42802924 1.0
Li Li14 1 0.78129845 0.39090432 0.37800008 1.0
Li Li15 1 0.78834852 0.88628092 0.27791135 1.0
Li Li16 1 0.28168654 0.14063478 0.52811793 1.0
Li Li17 1 0.28169485 0.64077970 0.42810744 1.0
Li Li18 1 0.78116649 0.39083010 0.47812834 1.0
Li Li19 1 0.78114836 0.89099778 0.37819933 1.0
Li Li20 1 0.28133800 0.14064687 0.62814920 1.0
Li Li21 1 0.28170262 0.64063454 0.52810582 1.0
Li Li22 1 0.78126316 0.39070606 0.57814241 1.0
Li Li23 1 0.78124435 0.89081332 0.47810634 1.0
Li Li24 1 0.28061452 0.14069000 0.72821721 1.0
Li Li25 1 0.28136631 0.64063323 0.62814844 1.0
Li Li26 1 0.78129784 0.39043945 0.67819937 1.0
Li Li27 1 0.78127434 0.89070845 0.57813977 1.0
Li Li28 1 0.28049588 0.64074477 0.72822381 1.0
Li Li29 1 0.27959997 0.14123433 0.82822573 1.0
Li Li30 1 0.78150507 0.38990309 0.77829504 1.0
Li Li31 1 0.78125935 0.89044318 0.67820813 1.0
Li Li32 1 0.27379137 0.13424668 0.93015336 1.0
Li Li33 1 0.27948359 0.64080138 0.82829131 1.0
Li Li34 1 0.78380195 0.38973557 0.87805541 1.0
Li Li35 1 0.78181231 0.88993067 0.77823924 1.0
Li Li36 1 0.28209767 0.64219611 0.92765684 1.0
Li Li37 1 0.76945028 0.39169713 0.97892540 1.0
Li Li38 1 0.78295913 0.88939741 0.87822125 1.0
Li Li39 1 0.79997792 0.90374975 0.97812735 1.0
Nb Nb40 1 0.00134342 0.50376983 0.99864962 1.0
Nb Nb41 1 0.00067117 0.99522637 0.10059286 1.0
Nb Nb42 1 0.50223891 0.25447585 0.04980272 1.0
Nb Nb43 1 0.99638979 0.49746025 0.10082496 1.0
Nb Nb44 1 0.50072695 0.24995278 0.15020794 1.0
Nb Nb45 1 0.48721583 0.74838386 0.05212622 1.0
Nb Nb46 1 0.00207114 0.50438188 0.19852698 1.0
Nb Nb47 1 0.99842585 0.99861514 0.30035463 1.0
Nb Nb48 1 0.50570677 0.25270898 0.24990960 1.0
Nb Nb49 1 0.49809666 0.75434970 0.14982832 1.0
Nb Nb50 1 0.99851368 0.00049348 0.40003690 1.0
Nb Nb51 1 0.00051110 0.49982392 0.30004008 1.0
Nb Nb52 1 0.49901089 0.25103127 0.35001881 1.0
Nb Nb53 1 0.49553485 0.75011534 0.25156890 1.0
Nb Nb54 1 0.99898422 0.50045548 0.40016119 1.0
Nb Nb55 1 0.99922587 0.00047202 0.50009673 1.0
Nb Nb56 1 0.50026379 0.25029493 0.45002740 1.0
Nb Nb57 1 0.50113270 0.74912055 0.35000356 1.0
Nb Nb58 1 0.99920947 0.00023701 0.60012916 1.0
Nb Nb59 1 0.99895656 0.50044886 0.50010553 1.0
Nb Nb60 1 0.49967873 0.25045888 0.55003742 1.0
Nb Nb61 1 0.49964054 0.75053099 0.45000900 1.0
Nb Nb62 1 0.99936171 -0.00001644 0.70012855 1.0
Nb Nb63 1 0.99920703 0.50024829 0.60012866 1.0
Nb Nb64 1 0.49919585 0.25050864 0.65006275 1.0
Nb Nb65 1 0.49972872 0.75047903 0.55003690 1.0
Nb Nb66 1 -0.00064694 0.99980385 0.80008845 1.0
Nb Nb67 1 0.99936950 0.50002241 0.70012114 1.0
Nb Nb68 1 0.49890023 0.25055273 0.75001489 1.0
Nb Nb69 1 0.49922135 0.75050562 0.65006268 1.0
Nb Nb70 1 0.00116471 0.99851271 0.90004465 1.0
Nb Nb71 1 -0.00018570 0.49959452 0.80006712 1.0
Nb Nb72 1 0.49806156 0.25025669 0.85016308 1.0
Nb Nb73 1 0.49874430 0.75059059 0.75003168 1.0
Nb Nb74 1 0.99668461 0.49946079 0.90037195 1.0
Nb Nb75 1 0.49804248 0.75035519 0.84997560 1.0
Nb Nb76 1 0.50200034 0.25073665 0.94963567 1.0
Nb Nb77 1 0.49933958 0.75511742 0.94955681 1.0
O O78 1 0.12561769 0.17487968 0.07124567 1.0
O O79 1 0.35258196 0.36447265 0.01118020 1.0
O O80 1 0.66713979 0.05835193 0.04136915 1.0
O O81 1 0.20999899 0.43369407 0.06097922 1.0
O O82 1 0.60968800 0.11470498 0.08625649 1.0
O O83 1 0.10795723 0.67962413 0.07198288 1.0
O O84 1 0.11298715 0.20429830 0.16820908 1.0
O O85 1 0.86517543 0.30318036 0.02165314 1.0
O O86 1 0.41806331 0.84036669 0.01091087 1.0
O O87 1 0.36106628 0.35845885 0.11099155 1.0
O O88 1 0.70920715 0.55850368 0.03548968 1.0
O O89 1 0.72976590 0.05698820 0.13503415 1.0
O O90 1 0.22237012 0.43619930 0.16064528 1.0
O O91 1 0.21572268 0.93456899 0.06031522 1.0
O O92 1 0.55157353 0.10744300 0.18720040 1.0
O O93 1 0.60657188 0.60356452 0.08749482 1.0
O O94 1 0.11967944 0.17638885 0.27184864 1.0
O O95 1 0.11303193 0.68072141 0.17171998 1.0
O O96 1 0.87291318 0.30369834 0.12132576 1.0
O O97 1 0.86034327 0.78574146 0.02294240 1.0
O O98 1 0.34985907 0.36587170 0.21152756 1.0
O O99 1 0.36679041 0.85654873 0.11042631 1.0
O O100 1 0.66167715 0.05926933 0.24155167 1.0
O O101 1 0.72020242 0.55205564 0.13612729 1.0
O O102 1 0.22572869 0.93261734 0.15728196 1.0
O O103 1 0.20736658 0.43157175 0.26182684 1.0
O O104 1 0.60681253 0.11474177 0.28672798 1.0
O O105 1 0.60881427 0.60913017 0.18633544 1.0
O O106 1 0.10525226 0.67973694 0.27259178 1.0
O O107 1 0.10932779 0.17891599 0.37214204 1.0
O O108 1 0.86542316 0.30219095 0.22204273 1.0
O O109 1 0.86999084 0.80487040 0.12118322 1.0
O O110 1 0.35991556 0.35816185 0.31133963 1.0
O O111 1 0.41852235 0.83263192 0.21165717 1.0
O O112 1 0.70678380 0.55917351 0.23554003 1.0
O O113 1 0.72258492 0.05430474 0.33586810 1.0
O O114 1 0.22002186 0.42903325 0.36119976 1.0
O O115 1 0.21279418 0.93422193 0.26081118 1.0
O O116 1 0.60991477 0.10899676 0.38593205 1.0
O O117 1 0.60696971 0.60272700 0.28778657 1.0
O O118 1 0.10990673 0.17923901 0.47208209 1.0
O O119 1 0.10936257 0.67948431 0.37214475 1.0
O O120 1 0.86214887 0.78639473 0.22321813 1.0
O O121 1 0.86020336 0.30184882 0.32254846 1.0
O O122 1 0.35826383 0.36009838 0.41110758 1.0
O O123 1 0.35952007 0.85868503 0.31120128 1.0
O O124 1 0.72012496 0.05506009 0.43582902 1.0
O O125 1 0.71997996 0.55459385 0.33612303 1.0
O O126 1 0.22153374 0.92791598 0.36113289 1.0
O O127 1 0.22066963 0.42883291 0.46108783 1.0
O O128 1 0.61025709 0.60985157 0.38590866 1.0
O O129 1 0.61021759 0.10978825 0.48585189 1.0
O O130 1 0.11011940 0.17918907 0.57203376 1.0
O O131 1 0.10960373 0.67920413 0.47209470 1.0
O O132 1 0.85898866 0.30483599 0.42213976 1.0
O O133 1 0.86100972 0.80476642 0.32192898 1.0
O O134 1 0.35795509 0.85972533 0.41115309 1.0
O O135 1 0.35850390 0.35990517 0.51107541 1.0
O O136 1 0.72042495 0.55479439 0.43587596 1.0
O O137 1 0.72064672 0.05496968 0.53581577 1.0
O O138 1 0.22064416 0.42902923 0.56102811 1.0
O O139 1 0.22043751 0.92892746 0.46109677 1.0
O O140 1 0.61027959 0.10988792 0.58582243 1.0
O O141 1 0.61018921 0.60972949 0.48586098 1.0
O O142 1 0.11060513 0.17912257 0.67195841 1.0
O O143 1 0.11014142 0.67918595 0.57203370 1.0
O O144 1 0.85867206 0.80448602 0.42213596 1.0
O O145 1 0.85874515 0.30486582 0.52207921 1.0
O O146 1 0.35883937 0.35997028 0.61100056 1.0
O O147 1 0.35853336 0.85994387 0.51106880 1.0
O O148 1 0.72088765 0.05498626 0.63577901 1.0
O O149 1 0.72058249 0.55496550 0.53581683 1.0
O O150 1 0.22061379 0.42925569 0.66094388 1.0
O O151 1 0.22063715 0.92902422 0.56103223 1.0
O O152 1 0.61024548 0.11005228 0.68578649 1.0
O O153 1 0.61027071 0.60989721 0.58582068 1.0
O O154 1 0.11060573 0.67914664 0.67195665 1.0
O O155 1 0.11130784 0.17904963 0.77180287 1.0
O O156 1 0.85884270 0.80485274 0.52208696 1.0
O O157 1 0.85869688 0.30506908 0.62202496 1.0
O O158 1 0.35935341 0.35990760 0.71088791 1.0
O O159 1 0.35882075 0.85997062 0.61100379 1.0
O O160 1 0.72113793 0.05500719 0.73575352 1.0
O O161 1 0.72085982 0.55499932 0.63578350 1.0
O O162 1 0.22029338 0.42955975 0.76080223 1.0
O O163 1 0.22065553 0.92925077 0.66093680 1.0
O O164 1 0.61045987 0.11028340 0.78574268 1.0
O O165 1 0.61028724 0.61003379 0.68578752 1.0
O O166 1 0.11464928 0.17864206 0.87147914 1.0
O O167 1 0.11129169 0.67890703 0.77181644 1.0
O O168 1 0.85853281 0.30536518 0.72191200 1.0
O O169 1 0.85870526 0.80508201 0.62202267 1.0
O O170 1 0.35936352 0.85991426 0.71087823 1.0
O O171 1 0.36053202 0.35957502 0.81071078 1.0
O O172 1 0.72269836 0.05472676 0.83569338 1.0
O O173 1 0.72118448 0.55498125 0.73575072 1.0
O O174 1 0.22033724 0.92951395 0.76080242 1.0
O O175 1 0.22148041 0.43044579 0.86043699 1.0
O O176 1 0.61259019 0.11042446 0.88565140 1.0
O O177 1 0.61029368 0.61033526 0.78575586 1.0
O O178 1 0.11601989 0.20042476 0.96923180 1.0
O O179 1 0.11364194 0.67887490 0.87160366 1.0
O O180 1 0.85814503 0.30583624 0.82173019 1.0
O O181 1 0.85845208 0.80537804 0.72190890 1.0
O O182 1 0.36041235 0.85970114 0.81073639 1.0
O O183 1 0.36164051 0.35989814 0.91079452 1.0
O O184 1 0.72865543 0.05722558 0.93505000 1.0
O O185 1 0.72240444 0.55468787 0.83572535 1.0
O O186 1 0.22432207 0.43613346 0.96026244 1.0
O O187 1 0.22197013 0.93017216 0.86048261 1.0
O O188 1 0.55011093 0.10714550 0.98723713 1.0
O O189 1 0.61119812 0.61020548 0.88564170 1.0
O O190 1 0.11381796 0.67999642 0.97166656 1.0
O O191 1 0.87329511 0.30535396 0.92111497 1.0
O O192 1 0.85829971 0.80568975 0.82174224 1.0
O O193 1 0.36626489 0.85740029 0.91023047 1.0
O O194 1 0.72165101 0.55238795 0.93584900 1.0
O O195 1 0.22460528 0.93281329 0.95722195 1.0
O O196 1 0.60955219 0.60957412 0.98621881 1.0
O O197 1 0.86860725 0.80513955 0.92120563 1.0
