K5Na3Ta3Nb5O20
高熵材料 HEAMP-ID: mp-1077704 · 空间群: P1 (#1)
基础信息
化学式
K5Na3Ta3Nb5O20
MP-ID
mp-1077704
元素数
5
位点数
144
密度
5.0447
g/cm³
体积
2,095.89
ų
晶胞参数 a
11.4988
Å
晶胞参数 b
11.5127
Å
晶胞参数 c
17.8094
Å
α 角
108.99
°
β 角
108.70
°
γ 角
90.27
°
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 | 15.8322 | 21.7 | (0,0,1) |
| 8.18 | 10.8107 | 2.5 | (1,0,0) |
| 8.18 | 10.8055 | 1.4 | (1,0,-1) |
| 10.85 | 8.1550 | 1.5 | (1,-1,0) |
| 10.90 | 8.1165 | 1.2 | (1,1,-1) |
| 11.18 | 7.9161 | 76.0 | (0,0,2) |
| 11.38 | 7.7786 | 1.4 | (1,0,1) |
| 11.38 | 7.7728 | 1.1 | (1,0,-2) |
| 12.23 | 7.2393 | 1.7 | (1,-1,-1) |
| 12.27 | 7.2155 | 2.1 | (1,1,0) |
| 16.36 | 5.4172 | 8.9 | (0,2,-2) |
| 16.41 | 5.4024 | 9.7 | (0,2,0) |
| 16.80 | 5.2774 | 1.8 | (0,0,3) |
| 17.41 | 5.0934 | 1.3 | (1,-2,1) |
| 21.80 | 4.0775 | 100.0 | (2,-2,0) |
| 21.90 | 4.0583 | 97.4 | (2,2,-2) |
| 22.46 | 3.9581 | 94.1 | (0,0,4) |
| 22.54 | 3.9453 | 1.3 | (2,-2,-1) |
| 22.61 | 3.9335 | 1.2 | (2,2,-3) |
| 22.81 | 3.8982 | 5.8 | (0,2,-4) |
| 22.91 | 3.8818 | 6.8 | (0,2,2) |
| 24.52 | 3.6301 | 8.9 | (2,-2,2) |
| 24.59 | 3.6197 | 9.0 | (2,-2,-2) |
| 24.63 | 3.6150 | 9.0 | (2,2,-4) |
能量属性
形成能/原子
-2.59684
eV/atom
能量/原子
-8.00652
eV/atom
凸包距离
0.1842
eV/atom
未修正能量
-7.6249
eV/atom
体积/原子
14.55
ų
c/a 比
1.5488
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
10.2459
μB
磁有序
FiM
磁性位点数
10
磁化强度/体积
0.004890
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
1.2891
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.7172
J/mol·K
Ω 参数
4.4685
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
55.378%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.1321
越小混合越稳定
VEC
3.556
价电子浓度，影响相稳定性
混合焓 ΔH_mix
1.833
kJ/mol 且负值为放热混合
熵归一化
0.8009
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-1077704
参考引用
The crystal structure and related material properties of K5Na3Ta3Nb5O20 were obtained from the Materials Project database (MP-ID: mp-1077704, 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_K5Na3Ta3Nb5O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.49884390
_cell_length_b 11.51270857
_cell_length_c 17.80944120
_cell_angle_alpha 108.99397442
_cell_angle_beta 108.70007065
_cell_angle_gamma 90.27117390
_symmetry_Int_Tables_number 1
_chemical_formula_structural K5Na3Ta3Nb5O20
_chemical_formula_sum 'K20 Na12 Ta12 Nb20 O80'
_cell_volume 2095.89140601
_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
K K0 1 0.30647053 0.05765411 0.12295732 1.0
K K1 1 0.30850625 0.55700293 0.12066709 1.0
K K2 1 0.79779159 0.06093480 0.11192220 1.0
K K3 1 0.80998194 0.56040995 0.12304703 1.0
K K4 1 0.81327466 0.57084169 0.62575993 1.0
K K5 1 0.20034208 0.93874705 0.38697730 1.0
K K6 1 0.19016142 0.92712016 0.87670854 1.0
K K7 1 0.69367603 0.44526145 0.38446279 1.0
K K8 1 0.68346616 0.42710594 0.87783518 1.0
K K9 1 0.69394752 0.93885557 0.37843697 1.0
K K10 1 0.68748485 0.92058881 0.87390044 1.0
K K11 1 0.05587486 0.30655916 0.12246113 1.0
K K12 1 0.06247501 0.80034667 0.11686123 1.0
K K13 1 0.55663758 0.31209893 0.12080366 1.0
K K14 1 0.56171294 0.81040933 0.12315653 1.0
K K15 1 0.43666554 0.18648590 0.38002489 1.0
K K16 1 0.44494221 0.68938425 0.38390605 1.0
K K17 1 0.44393461 0.70367426 0.88963040 1.0
K K18 1 0.94299365 0.69093343 0.38134620 1.0
K K19 1 0.93335091 0.69066560 0.87292719 1.0
Na Na20 1 0.29700835 0.07762110 0.60514284 1.0
Na Na21 1 0.30236935 0.56647174 0.60227398 1.0
Na Na22 1 0.80105988 0.06381891 0.59888612 1.0
Na Na23 1 0.20035596 0.44185931 0.39126755 1.0
Na Na24 1 0.19610140 0.42761643 0.89429038 1.0
Na Na25 1 0.05011296 0.28133476 0.60599474 1.0
Na Na26 1 0.05765562 0.79373947 0.60969055 1.0
Na Na27 1 0.54993513 0.29286501 0.60554273 1.0
Na Na28 1 0.55770431 0.79213427 0.61001891 1.0
Na Na29 1 0.44086418 0.21116654 0.89526340 1.0
Na Na30 1 0.95156171 0.21114167 0.40134995 1.0
Na Na31 1 0.94598886 0.21115432 0.89870637 1.0
Ta Ta32 1 0.99848826 0.99711116 0.99969353 1.0
Ta Ta33 1 0.99820494 0.49618601 0.99865357 1.0
Ta Ta34 1 0.49799416 0.00008098 0.99951855 1.0
Ta Ta35 1 0.50509691 0.00187384 0.50486352 1.0
Ta Ta36 1 0.49719058 0.49920079 0.99847612 1.0
Ta Ta37 1 0.50539870 0.50118696 0.50409602 1.0
Ta Ta38 1 0.24723592 0.24658265 0.99886836 1.0
Ta Ta39 1 0.24801649 0.74524100 0.99752125 1.0
Ta Ta40 1 0.25588419 0.75284437 0.50449540 1.0
Ta Ta41 1 0.74582254 0.24635937 0.99781592 1.0
Ta Ta42 1 0.75480688 0.25026519 0.50166606 1.0
Ta Ta43 1 0.74988136 0.74721896 0.00049681 1.0
Nb Nb44 1 0.00364957 0.00060928 0.50191319 1.0
Nb Nb45 1 0.00694697 0.50276888 0.50553187 1.0
Nb Nb46 1 0.25232578 0.25462426 0.50343048 1.0
Nb Nb47 1 0.75849704 0.75301502 0.50441807 1.0
Nb Nb48 1 0.10754101 0.09812671 0.25425954 1.0
Nb Nb49 1 0.08506687 0.08910305 0.74721540 1.0
Nb Nb50 1 0.12441626 0.61067358 0.25316451 1.0
Nb Nb51 1 0.14319403 0.56407426 0.74964483 1.0
Nb Nb52 1 0.62264497 0.11346005 0.25159994 1.0
Nb Nb53 1 0.58204034 0.08553992 0.74646322 1.0
Nb Nb54 1 0.62156777 0.61471452 0.25245437 1.0
Nb Nb55 1 0.58993076 0.57961911 0.74660168 1.0
Nb Nb56 1 0.37231044 0.38556668 0.25317693 1.0
Nb Nb57 1 0.34640425 0.42391974 0.74760353 1.0
Nb Nb58 1 0.37145611 0.88128712 0.25117266 1.0
Nb Nb59 1 0.37161189 0.92777710 0.74574115 1.0
Nb Nb60 1 0.86917865 0.38430695 0.25386842 1.0
Nb Nb61 1 0.86757948 0.38633961 0.74753778 1.0
Nb Nb62 1 0.89570931 0.92105383 0.25339823 1.0
Nb Nb63 1 0.87506601 0.93814095 0.74845404 1.0
O O64 1 0.12726969 0.12967713 0.50313078 1.0
O O65 1 0.11728679 0.11832600 0.99263197 1.0
O O66 1 0.13368357 0.62899611 0.50410376 1.0
O O67 1 0.11822072 0.61256564 0.98603136 1.0
O O68 1 0.62775254 0.12570465 0.50249221 1.0
O O69 1 0.61485843 0.11897586 0.98827445 1.0
O O70 1 0.62750699 0.62763605 0.50647070 1.0
O O71 1 0.62473783 0.62314671 0.99923105 1.0
O O72 1 0.12209486 0.36884801 0.99670924 1.0
O O73 1 0.13315221 0.38012847 0.50861677 1.0
O O74 1 0.12006711 0.86946444 0.99493296 1.0
O O75 1 0.14175578 0.88212910 0.51797012 1.0
O O76 1 0.61805342 0.36927541 0.99473780 1.0
O O77 1 0.63323659 0.37932783 0.51420839 1.0
O O78 1 0.62366466 0.87412446 0.99905688 1.0
O O79 1 0.63706447 0.88919148 0.52087175 1.0
O O80 1 0.38014543 0.12441946 0.50373247 1.0
O O81 1 0.36833639 0.11934064 0.98781664 1.0
O O82 1 0.37727748 0.62210730 0.50079731 1.0
O O83 1 0.36818824 0.61804456 0.99255663 1.0
O O84 1 0.87403343 0.12465131 0.49435310 1.0
O O85 1 0.86801423 0.11736721 0.98754469 1.0
O O86 1 0.88128144 0.62866950 0.50413953 1.0
O O87 1 0.87104694 0.61789867 0.99220547 1.0
O O88 1 0.36869753 0.36966516 0.99353315 1.0
O O89 1 0.38150881 0.38053242 0.50928306 1.0
O O90 1 0.37212613 0.87460260 0.99816789 1.0
O O91 1 0.38842724 0.88132126 0.51637774 1.0
O O92 1 0.87119366 0.36942838 0.99718872 1.0
O O93 1 0.88544261 0.37756525 0.51538878 1.0
O O94 1 0.86946723 0.86843866 0.99024891 1.0
O O95 1 0.88366406 0.88080668 0.50812973 1.0
O O96 1 0.05176510 0.05682869 0.12153247 1.0
O O97 1 0.06140813 0.09338817 0.63715670 1.0
O O98 1 0.06231343 0.56148647 0.12177860 1.0
O O99 1 0.09119185 0.59002477 0.64368367 1.0
O O100 1 0.55708743 0.06816826 0.12037119 1.0
O O101 1 0.56399603 0.09980846 0.63958241 1.0
O O102 1 0.55635376 0.56326022 0.12147302 1.0
O O103 1 0.56270708 0.57978466 0.63412964 1.0
O O104 1 0.44328962 0.42899446 0.37886022 1.0
O O105 1 0.43051748 0.43396902 0.86480357 1.0
O O106 1 0.44274335 0.92906092 0.38140912 1.0
O O107 1 0.43417759 0.91955820 0.85651726 1.0
O O108 1 0.93791879 0.42609862 0.37796928 1.0
O O109 1 0.93293519 0.40337206 0.86593905 1.0
O O110 1 0.94914362 0.93289056 0.37214539 1.0
O O111 1 0.93701081 0.91993479 0.85636065 1.0
O O112 1 0.30790385 0.30382204 0.12131368 1.0
O O113 1 0.31940576 0.30652773 0.63702810 1.0
O O114 1 0.30698428 0.80099788 0.11990437 1.0
O O115 1 0.34022125 0.79720061 0.64118666 1.0
O O116 1 0.80471963 0.30117920 0.11980128 1.0
O O117 1 0.82608091 0.28090658 0.63189952 1.0
O O118 1 0.82225674 0.81649230 0.12461450 1.0
O O119 1 0.84902187 0.80925458 0.64596292 1.0
O O120 1 0.18896749 0.19245550 0.37444621 1.0
O O121 1 0.17484166 0.18814748 0.86299617 1.0
O O122 1 0.19257182 0.69797579 0.38116489 1.0
O O123 1 0.19419263 0.68709057 0.86184704 1.0
O O124 1 0.68926902 0.19951127 0.37762961 1.0
O O125 1 0.67324642 0.18492752 0.86136108 1.0
O O126 1 0.68693802 0.69574973 0.37829011 1.0
O O127 1 0.67197900 0.67644441 0.86624675 1.0
O O128 1 0.49175205 0.00266345 0.25091533 1.0
O O129 1 0.40894131 0.09972099 0.74788641 1.0
O O130 1 0.49437453 0.49743997 0.25010237 1.0
O O131 1 0.41574283 0.57749668 0.73781541 1.0
O O132 1 0.94453975 0.09931154 0.26425455 1.0
O O133 1 0.91119522 0.11010232 0.74799936 1.0
O O134 1 0.99306347 0.49916905 0.25176734 1.0
O O135 1 0.97442567 0.51419697 0.74817967 1.0
O O136 1 0.23431030 0.47772690 0.25605619 1.0
O O137 1 0.17203496 0.39088775 0.74941138 1.0
O O138 1 0.23818720 0.98566246 0.24939422 1.0
O O139 1 0.19713557 0.95465417 0.73580054 1.0
O O140 1 0.74437445 0.49559273 0.25084314 1.0
O O141 1 0.71854161 0.46334193 0.74035162 1.0
O O142 1 0.73691839 0.99184125 0.24655985 1.0
O O143 1 0.69848010 0.95762850 0.73628894 1.0
