基础信息
化学式
Ca5Nb5O17
MP-ID
mp-555924
元素数
3
位点数
108
密度
4.3803
g/cm³
体积
1,420.72
ų
晶胞参数 a
5.5476
Å
晶胞参数 b
7.8466
Å
晶胞参数 c
32.8776
Å
α 角
83.08
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_1/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
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 |
|---|---|---|---|
| 5.42 | 16.3189 | 61.6 | (0,0,2) |
| 10.84 | 8.1595 | 4.7 | (0,0,4) |
| 16.21 | 5.4692 | 3.2 | (1,0,1) |
| 17.95 | 4.9422 | 12.4 | (1,0,3) |
| 21.02 | 4.2272 | 100.0 | (1,0,5) |
| 21.78 | 4.0797 | 4.5 | (0,0,8) |
| 22.83 | 3.8959 | 35.2 | (0,2,2) |
| 22.83 | 3.8947 | 35.0 | (0,2,0) |
| 24.10 | 3.6921 | 7.0 | (0,2,4) |
| 24.12 | 3.6892 | 7.4 | (0,2,-2) |
| 24.95 | 3.5693 | 51.8 | (1,0,7) |
| 26.49 | 3.3646 | 1.7 | (1,1,7) |
| 27.13 | 3.2867 | 1.2 | (1,0,8) |
| 27.33 | 3.2638 | 62.4 | (0,0,10) |
| 27.85 | 3.2032 | 9.3 | (1,2,1) |
| 27.99 | 3.1882 | 1.5 | (1,2,2) |
| 27.99 | 3.1876 | 1.6 | (1,2,0) |
| 28.39 | 3.1438 | 12.8 | (1,2,3) |
| 28.40 | 3.1426 | 14.0 | (1,2,-1) |
| 28.45 | 3.1371 | 1.6 | (1,1,-7) |
| 29.43 | 3.0354 | 28.8 | (1,0,9) |
| 29.96 | 2.9827 | 44.8 | (1,2,5) |
| 29.98 | 2.9807 | 49.4 | (1,2,-3) |
| 31.81 | 2.8131 | 1.1 | (1,0,10) |
能量属性
形成能/原子
-3.27368
eV/atom
能量/原子
-8.63108
eV/atom
凸包距离
0.0087
eV/atom
未修正能量
-8.1985
eV/atom
体积/原子
13.15
ų
c/a 比
5.9265
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
No
总磁矩
0.5875
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000410
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 · 0.630
元素家族
Metalloid-Nonmetal
溶质分数
0.370
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
0.9159
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.6146
J/mol·K
Ω 参数
1.3292
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
55.318%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0494
越小混合越稳定
VEC
3.815
价电子浓度，影响相稳定性
混合焓 ΔH_mix
4.298
kJ/mol 且负值为放热混合
熵归一化
0.8337
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-555924
参考引用
The crystal structure and related material properties of Ca5Nb5O17 were obtained from the Materials Project database (MP-ID: mp-555924, 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_Ca5Nb5O17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54759500
_cell_length_b 7.84663600
_cell_length_c 32.87761935
_cell_angle_alpha 83.07513789
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Nb5O17
_chemical_formula_sum 'Ca20 Nb20 O68'
_cell_volume 1420.72125705
_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
Ca Ca0 1 0.01672700 0.36377600 0.29015500 1.0
Ca Ca1 1 0.49305500 0.25518100 0.99245300 1.0
Ca Ca2 1 0.99305500 0.74481900 0.50754700 1.0
Ca Ca3 1 0.58871900 0.13699300 0.22275100 1.0
Ca Ca4 1 0.49715300 0.30018700 0.40305700 1.0
Ca Ca5 1 0.00084200 0.20882100 0.08247100 1.0
Ca Ca6 1 0.50284700 0.69981300 0.59694300 1.0
Ca Ca7 1 0.98327300 0.63622400 0.70984500 1.0
Ca Ca8 1 0.99915800 0.79117900 0.91752900 1.0
Ca Ca9 1 0.41128100 0.86300700 0.77724900 1.0
Ca Ca10 1 0.49915800 0.20882100 0.58247100 1.0
Ca Ca11 1 0.00694500 0.25518100 0.49245300 1.0
Ca Ca12 1 0.99715300 0.69981300 0.09694300 1.0
Ca Ca13 1 0.50084200 0.79117900 0.41752900 1.0
Ca Ca14 1 0.51672700 0.63622400 0.20984500 1.0
Ca Ca15 1 0.00284700 0.30018700 0.90305700 1.0
Ca Ca16 1 0.50694500 0.74481900 0.00754700 1.0
Ca Ca17 1 0.91128100 0.13699300 0.72275100 1.0
Ca Ca18 1 0.48327300 0.36377600 0.79015500 1.0
Ca Ca19 1 0.08871900 0.86300700 0.27724900 1.0
Nb Nb20 1 0.53143000 0.59543600 0.32204000 1.0
Nb Nb21 1 0.52678200 0.08554700 0.32299600 1.0
Nb Nb22 1 0.50643200 0.95085100 0.09096000 1.0
Nb Nb23 1 0.97321800 0.08554700 0.82299600 1.0
Nb Nb24 1 0.49416900 0.54253400 0.90824700 1.0
Nb Nb25 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb26 1 0.46857000 0.40456400 0.67796000 1.0
Nb Nb27 1 0.49356800 0.04914900 0.90904000 1.0
Nb Nb28 1 0.00583100 0.54253400 0.40824700 1.0
Nb Nb29 1 0.50583100 0.45746600 0.09175300 1.0
Nb Nb30 1 0.47321800 0.91445300 0.67700400 1.0
Nb Nb31 1 0.03143000 0.40456400 0.17796000 1.0
Nb Nb32 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb33 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb34 1 0.99356800 0.95085100 0.59096000 1.0
Nb Nb35 1 0.02678200 0.91445300 0.17700400 1.0
Nb Nb36 1 0.99416900 0.45746600 0.59175300 1.0
Nb Nb37 1 0.96857000 0.59543600 0.82204000 1.0
Nb Nb38 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb39 1 0.00643200 0.04914900 0.40904000 1.0
O O40 1 0.20387800 0.92302200 0.71104900 1.0
O O41 1 0.42512100 0.83547600 0.32995300 1.0
O O42 1 0.81519100 0.03241400 0.88194200 1.0
O O43 1 0.59366700 0.33622100 0.33040400 1.0
O O44 1 0.40633300 0.66377900 0.66959600 1.0
O O45 1 0.30178100 0.13775100 0.28022200 1.0
O O46 1 0.18202900 0.41496900 0.11723200 1.0
O O47 1 0.09170200 0.71037700 0.57866700 1.0
O O48 1 0.06806800 0.79454400 0.41039500 1.0
O O49 1 0.29472400 0.12663400 0.86470800 1.0
O O50 1 0.29654100 0.44141100 0.03367500 1.0
O O51 1 0.79694800 0.97469800 0.46623400 1.0
O O52 1 0.29454300 0.06814000 0.44864100 1.0
O O53 1 0.56806800 0.20545600 0.08960500 1.0
O O54 1 0.82397300 0.63777000 0.29703900 1.0
O O55 1 0.19821900 0.13775100 0.78022200 1.0
O O56 1 0.43193200 0.79454400 0.91039500 1.0
O O57 1 0.70615200 0.51641600 0.55159300 1.0
O O58 1 0.93193200 0.20545600 0.58960500 1.0
O O59 1 0.68480900 0.03241400 0.38194200 1.0
O O60 1 0.70242100 0.49041700 0.13648700 1.0
O O61 1 0.20615200 0.48358400 0.94840700 1.0
O O62 1 0.32397300 0.36223000 0.20296100 1.0
O O63 1 0.79454300 0.93186000 0.05135900 1.0
O O64 1 0.70545700 0.93186000 0.55135900 1.0
O O65 1 0.20242100 0.50958300 0.36351300 1.0
O O66 1 0.40829800 0.71037700 0.07866700 1.0
O O67 1 0.80178100 0.86224900 0.21977800 1.0
O O68 1 0.67602700 0.63777000 0.79703900 1.0
O O69 1 0.29757900 0.50958300 0.86351300 1.0
O O70 1 0.20527600 0.12663400 0.36470800 1.0
O O71 1 0.20305200 0.02530200 0.53376600 1.0
O O72 1 0.79757900 0.49041700 0.63648700 1.0
O O73 1 0.70387800 0.07697800 0.78895100 1.0
O O74 1 0.91400700 0.24752100 0.00489100 1.0
O O75 1 0.31797100 0.41496900 0.61723200 1.0
O O76 1 0.08599300 0.75247900 0.99510900 1.0
O O77 1 0.82420300 0.40858600 0.22457300 1.0
O O78 1 0.81797100 0.58503100 0.88276800 1.0
O O79 1 0.79654100 0.55858900 0.46632500 1.0
O O80 1 0.92512100 0.16452400 0.17004700 1.0
O O81 1 0.29384800 0.48358400 0.44840700 1.0
O O82 1 0.17579700 0.59141400 0.77542700 1.0
O O83 1 0.79612200 0.07697800 0.28895100 1.0
O O84 1 0.31519100 0.96758600 0.61805800 1.0
O O85 1 0.20345900 0.44141100 0.53367500 1.0
O O86 1 0.59170200 0.28962300 0.92133300 1.0
O O87 1 0.70305200 0.97469800 0.96623400 1.0
O O88 1 0.70527600 0.87336600 0.13529200 1.0
O O89 1 0.32420300 0.59141400 0.27542700 1.0
O O90 1 0.79384800 0.51641600 0.05159300 1.0
O O91 1 0.09366700 0.66377900 0.16959600 1.0
O O92 1 0.17602700 0.36223000 0.70296100 1.0
O O93 1 0.29612200 0.92302200 0.21104900 1.0
O O94 1 0.67579700 0.40858600 0.72457300 1.0
O O95 1 0.29694800 0.02530200 0.03376600 1.0
O O96 1 0.18480900 0.96758600 0.11805800 1.0
O O97 1 0.90829800 0.28962300 0.42133300 1.0
O O98 1 0.90633300 0.33622100 0.83040400 1.0
O O99 1 0.79472400 0.87336600 0.63529200 1.0
O O100 1 0.07487900 0.83547600 0.82995300 1.0
O O101 1 0.68202900 0.58503100 0.38276800 1.0
O O102 1 0.58599300 0.24752100 0.50489100 1.0
O O103 1 0.70345900 0.55858900 0.96632500 1.0
O O104 1 0.41400700 0.75247900 0.49510900 1.0
O O105 1 0.20545700 0.06814000 0.94864100 1.0
O O106 1 0.57487900 0.16452400 0.67004700 1.0
O O107 1 0.69821900 0.86224900 0.71977800 1.0
