基础信息
化学式
Li17Nb20O60
MP-ID
mp-686160
元素数
3
位点数
97
密度
4.3297
g/cm³
体积
1,126.06
ų
晶胞参数 a
5.6001
Å
晶胞参数 b
5.6082
Å
晶胞参数 c
56.0170
Å
α 角
55.86
°
β 角
55.91
°
γ 角
55.96
°
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 |
|---|---|---|---|
| 2.04 | 43.2708 | 1.1 | (0,0,1) |
| 23.23 | 3.8295 | 100.0 | (0,1,10) |
| 23.26 | 3.8237 | 99.6 | (1,0,10) |
| 23.27 | 3.8230 | 99.8 | (1,1,0) |
| 32.04 | 2.7934 | 36.6 | (1,2,10) |
| 32.08 | 2.7897 | 36.4 | (1,1,20) |
| 32.09 | 2.7891 | 36.5 | (2,1,10) |
| 34.10 | 2.6291 | 21.8 | (1,-1,0) |
| 34.15 | 2.6256 | 21.5 | (1,0,-10) |
| 34.15 | 2.6254 | 21.7 | (0,1,-10) |
| 38.20 | 2.3557 | 10.6 | (2,2,20) |
| 39.21 | 2.2977 | 3.6 | (0,2,10) |
| 39.27 | 2.2944 | 3.5 | (0,1,20) |
| 39.27 | 2.2943 | 3.5 | (1,2,0) |
| 39.27 | 2.2940 | 3.5 | (2,0,10) |
| 39.30 | 2.2926 | 3.6 | (2,1,0) |
| 39.30 | 2.2924 | 3.6 | (1,0,20) |
| 41.67 | 2.1672 | 11.6 | (0,2,0) |
| 41.71 | 2.1653 | 11.6 | (2,0,0) |
| 41.75 | 2.1635 | 11.5 | (0,0,20) |
| 47.48 | 1.9148 | 18.7 | (0,2,20) |
| 47.56 | 1.9119 | 18.6 | (2,0,20) |
| 47.57 | 1.9115 | 18.7 | (2,2,0) |
| 52.08 | 1.7561 | 13.0 | (1,3,20) |
能量属性
形成能/原子
-2.83546
eV/atom
能量/原子
-8.31335
eV/atom
凸包距离
0.0343
eV/atom
未修正能量
-7.8884
eV/atom
体积/原子
11.61
ų
c/a 比
10.0029
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
2.7259
μB
磁有序
FM
磁性位点数
2
磁化强度/体积
0.002420
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 · 0.619
元素家族
Metalloid-Nonmetal
溶质分数
0.381
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
0.9279
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.7146
J/mol·K
Ω 参数
4.7278
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
45.977%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0496
越小混合越稳定
VEC
3.680
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-1.110
kJ/mol 且负值为放热混合
熵归一化
0.8446
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-686160
参考引用
The crystal structure and related material properties of Li17Nb20O60 were obtained from the Materials Project database (MP-ID: mp-686160, 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_Li17Nb20O60
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60006731
_cell_length_b 5.60818449
_cell_length_c 56.01695280
_cell_angle_alpha 55.86178607
_cell_angle_beta 55.91010833
_cell_angle_gamma 55.95647770
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li17Nb20O60
_chemical_formula_sum 'Li17 Nb20 O60'
_cell_volume 1126.06057311
_cell_formula_units_Z 1
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 0.29488940 0.29487715 0.02896185 1.0
Li Li1 1 0.29161031 0.29180435 0.13030489 1.0
Li Li2 1 0.79494578 0.79638361 0.17905384 1.0
Li Li3 1 0.29550908 0.29512570 0.32900151 1.0
Li Li4 1 0.79298930 0.79532202 0.27991361 1.0
Li Li5 1 0.29409058 0.29473123 0.42941158 1.0
Li Li6 1 0.79503514 0.79427603 0.37904584 1.0
Li Li7 1 0.29382628 0.29504422 0.52946953 1.0
Li Li8 1 0.79504365 0.79385571 0.47944240 1.0
Li Li9 1 0.29326050 0.29510471 0.62955595 1.0
Li Li10 1 0.79507552 0.79345110 0.57952188 1.0
Li Li11 1 0.29193366 0.29532185 0.72969182 1.0
Li Li12 1 0.79522611 0.79263925 0.67962153 1.0
Li Li13 1 0.28958745 0.29563258 0.82986730 1.0
Li Li14 1 0.79519744 0.79058167 0.77992785 1.0
Li Li15 1 0.79670691 0.79802444 0.87899311 1.0
Li Li16 1 0.79153218 0.79249231 0.97980056 1.0
Nb Nb17 1 0.02314468 0.01614329 0.00005753 1.0
Nb Nb18 1 0.00845057 0.01694258 0.10126705 1.0
Nb Nb19 1 0.50541503 0.51485116 0.05326595 1.0
Nb Nb20 1 0.01423878 0.00874918 0.20322447 1.0
Nb Nb21 1 0.51451865 0.52251925 0.15062110 1.0
Nb Nb22 1 0.01889687 0.02404600 0.30067376 1.0
Nb Nb23 1 0.51682949 0.51121881 0.25111863 1.0
Nb Nb24 1 0.01556045 0.01539122 0.40177524 1.0
Nb Nb25 1 0.51532335 0.51551229 0.35169293 1.0
Nb Nb26 1 0.01590873 0.01653868 0.50182273 1.0
Nb Nb27 1 0.51582116 0.51659507 0.45176635 1.0
Nb Nb28 1 0.01627060 0.01641246 0.60181631 1.0
Nb Nb29 1 0.51599966 0.51722553 0.55176037 1.0
Nb Nb30 1 0.01595197 0.01585939 0.70186378 1.0
Nb Nb31 1 0.51555267 0.51723188 0.65179747 1.0
Nb Nb32 1 0.01672448 0.01395611 0.80180232 1.0
Nb Nb33 1 0.51452760 0.51700429 0.75181267 1.0
Nb Nb34 1 0.01647791 0.01668957 0.90204277 1.0
Nb Nb35 1 0.51553549 0.51601518 0.85183153 1.0
Nb Nb36 1 0.52521793 0.50875907 0.95019210 1.0
O O37 1 0.16262818 0.34523060 0.07305285 1.0
O O38 1 0.37005456 0.74855524 0.01312712 1.0
O O39 1 0.73580625 0.16645098 0.03399451 1.0
O O40 1 0.24368233 0.87960900 0.06263582 1.0
O O41 1 0.62106280 0.25007945 0.08863580 1.0
O O42 1 0.12843193 0.37096085 0.17503079 1.0
O O43 1 0.86948778 0.62904716 0.02507802 1.0
O O44 1 0.34415844 0.72608462 0.11621432 1.0
O O45 1 0.73434984 0.13339822 0.13702996 1.0
O O46 1 0.24849172 0.86953582 0.16326958 1.0
O O47 1 0.66567593 0.23415505 0.18419990 1.0
O O48 1 0.12311781 0.38272921 0.27451759 1.0
O O49 1 0.87689933 0.62705352 0.12411724 1.0
O O50 1 0.38144451 0.74521799 0.21247606 1.0
O O51 1 0.75045570 0.12199164 0.23860301 1.0
O O52 1 0.23003557 0.84463896 0.26622308 1.0
O O53 1 0.63799521 0.23443213 0.28689761 1.0
O O54 1 0.12497961 0.37387147 0.37380452 1.0
O O55 1 0.84796604 0.66166475 0.22311002 1.0
O O56 1 0.37398272 0.74156148 0.31268165 1.0
O O57 1 0.73324638 0.12969717 0.33726691 1.0
O O58 1 0.23527622 0.87385981 0.36279933 1.0
O O59 1 0.62625800 0.23527688 0.38763215 1.0
O O60 1 0.12667587 0.37447052 0.47375535 1.0
O O61 1 0.87156890 0.62638344 0.32465723 1.0
O O62 1 0.37465793 0.73642303 0.41269089 1.0
O O63 1 0.73848265 0.12570313 0.43753022 1.0
O O64 1 0.23768604 0.87400070 0.46266316 1.0
O O65 1 0.62591185 0.23825157 0.48757292 1.0
O O66 1 0.12706762 0.37432246 0.57372883 1.0
O O67 1 0.87492791 0.62563295 0.42382758 1.0
O O68 1 0.37478938 0.73710285 0.51266242 1.0
O O69 1 0.73913901 0.12567567 0.53757340 1.0
O O70 1 0.23768107 0.87443813 0.56263512 1.0
O O71 1 0.62586197 0.23868912 0.58759827 1.0
O O72 1 0.12743267 0.37388011 0.67369166 1.0
O O73 1 0.87472110 0.62673817 0.52375224 1.0
O O74 1 0.37500872 0.73715672 0.61261306 1.0
O O75 1 0.73947033 0.12555761 0.63757990 1.0
O O76 1 0.23757147 0.87476534 0.66257303 1.0
O O77 1 0.62552940 0.23921105 0.68759280 1.0
O O78 1 0.12836880 0.37338385 0.77355302 1.0
O O79 1 0.87448654 0.62713974 0.62371490 1.0
O O80 1 0.37536396 0.73709974 0.71250698 1.0
O O81 1 0.73985522 0.12534038 0.73759269 1.0
O O82 1 0.23713578 0.87615015 0.76238874 1.0
O O83 1 0.62422870 0.24153486 0.78752585 1.0
O O84 1 0.12908707 0.37789292 0.87328847 1.0
O O85 1 0.87356902 0.62785525 0.72365202 1.0
O O86 1 0.37701800 0.73771521 0.81223990 1.0
O O87 1 0.73948673 0.12513708 0.83734367 1.0
O O88 1 0.24579742 0.87188452 0.86294826 1.0
O O89 1 0.65735623 0.23908166 0.88477930 1.0
O O90 1 0.12677901 0.37744428 0.97386706 1.0
O O91 1 0.87368891 0.63386073 0.82277690 1.0
O O92 1 0.37885110 0.74885416 0.91226242 1.0
O O93 1 0.75315566 0.12400765 0.93806854 1.0
O O94 1 0.22714582 0.83944295 0.96636496 1.0
O O95 1 0.63449909 0.23373327 0.98682884 1.0
O O96 1 0.84813080 0.66310811 0.92306143 1.0
