Na3Mo9P(H5O17)2
高熵材料 HEAMP-ID: mp-1213052 · 空间群: P6_3 (#173)
基础信息
化学式
Na3Mo9P(H5O17)2
MP-ID
mp-1213052
元素数
5
位点数
114
密度
2.6387
g/cm³
体积
1,909.86
ų
晶胞参数 a
10.5373
Å
晶胞参数 b
14.4668
Å
晶胞参数 c
14.4668
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P6_3
点群
6
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
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 |
|---|---|---|---|
| 7.06 | 12.5286 | 100.0 | (0,0,0,1) |
| 10.97 | 8.0642 | 60.4 | (1,1,-2,0) |
| 12.24 | 7.2334 | 2.3 | (0,1,-1,1) |
| 14.86 | 5.9635 | 2.0 | (1,2,-3,-1) |
| 16.46 | 5.3846 | 8.5 | (1,0,-1,2) |
| 16.83 | 5.2686 | 11.6 | (2,0,-2,0) |
| 18.74 | 4.7354 | 8.5 | (0,1,-1,2) |
| 20.56 | 4.3193 | 11.5 | (1,1,-2,2) |
| 20.86 | 4.2587 | 13.6 | (2,1,-3,1) |
| 22.05 | 4.0321 | 8.2 | (2,2,-4,0) |
| 22.91 | 3.8824 | 4.1 | (1,3,-4,0) |
| 25.29 | 3.5219 | 4.2 | (2,2,-4,1) |
| 25.64 | 3.4748 | 9.5 | (0,3,-3,1) |
| 26.35 | 3.3820 | 12.8 | (3,1,-4,0) |
| 27.02 | 3.3000 | 35.1 | (1,3,-4,1) |
| 27.25 | 3.2728 | 2.1 | (2,3,-5,0) |
| 28.24 | 3.1596 | 1.0 | (3,1,-4,1) |
| 29.15 | 3.0637 | 1.4 | (3,2,-5,0) |
| 29.76 | 3.0023 | 5.3 | (1,0,-1,4) |
| 29.97 | 2.9818 | 4.4 | (2,2,-4,2) |
| 30.83 | 2.9007 | 1.1 | (2,1,-3,3) |
| 31.72 | 2.8211 | 1.7 | (3,2,-5,1) |
| 32.28 | 2.7730 | 4.2 | (1,2,-3,3) |
| 32.76 | 2.7340 | 5.0 | (0,4,-4,1) |
能量属性
形成能/原子
-1.15510
eV/atom
能量/原子
-6.58025
eV/atom
凸包距离
0.7160
eV/atom
未修正能量
-5.6649
eV/atom
体积/原子
16.75
ų
c/a 比
1.3729
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
26.7551
μB
磁有序
FiM
磁性位点数
36
磁化强度/体积
0.014010
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 · 0.596
元素家族
Metalloid-Nonmetal
溶质分数
0.404
间隙分数
0.018
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.1309
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.4023
J/mol·K
Ω 参数
9.6799
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
58.846%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.7472
越小混合越稳定
VEC
3.649
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.503
kJ/mol 且负值为放热混合
熵归一化
0.7027
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-1213052
参考引用
The crystal structure and related material properties of Na3Mo9P(H5O17)2 were obtained from the Materials Project database (MP-ID: mp-1213052, 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_Na3Mo9P(H5O17)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.53727081
_cell_length_b 14.46676371
_cell_length_c 14.46676371
_cell_angle_alpha 119.99999674
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Mo9P(H5O17)2
_chemical_formula_sum 'Na6 Mo18 P2 H20 O68'
_cell_volume 1909.86013446
_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
Na Na0 1 0.74141429 0.62404303 0.81929628 1.0
Na Na1 1 0.74141429 0.19525324 0.37595697 1.0
Na Na2 1 0.24141429 0.37595697 0.18070372 1.0
Na Na3 1 0.74141429 0.18070372 0.80474676 1.0
Na Na4 1 0.24141429 0.80474676 0.62404303 1.0
Na Na5 1 0.24141429 0.81929628 0.19525324 1.0
Mo Mo6 1 0.56950310 0.76163105 0.26980998 1.0
Mo Mo7 1 0.56950310 0.50817893 0.23836895 1.0
Mo Mo8 1 0.06950310 0.23836895 0.73019002 1.0
Mo Mo9 1 0.56950310 0.73019002 0.49182107 1.0
Mo Mo10 1 0.06950310 0.49182107 0.76163105 1.0
Mo Mo11 1 0.06950310 0.26980998 0.50817893 1.0
Mo Mo12 1 0.83679287 0.94532059 0.41058736 1.0
Mo Mo13 1 0.83679287 0.46526677 0.05467941 1.0
Mo Mo14 1 0.33679287 0.05467941 0.58941264 1.0
Mo Mo15 1 0.83679287 0.58941264 0.53473323 1.0
Mo Mo16 1 0.33679287 0.53473323 0.94532059 1.0
Mo Mo17 1 0.33679287 0.41058736 0.46526677 1.0
Mo Mo18 1 0.88497563 0.72656372 0.11502640 1.0
Mo Mo19 1 0.88497563 0.38846267 0.27343628 1.0
Mo Mo20 1 0.38497563 0.27343628 0.88497360 1.0
Mo Mo21 1 0.88497563 0.88497360 0.61153733 1.0
Mo Mo22 1 0.38497563 0.61153733 0.72656372 1.0
Mo Mo23 1 0.38497563 0.11502640 0.38846267 1.0
P P24 1 0.85440129 0.66666700 0.33333300 1.0
P P25 1 0.35440129 0.33333300 0.66666700 1.0
H H26 1 0.93354446 0.91889394 0.93548068 1.0
H H27 1 0.93354446 0.01658673 0.08110606 1.0
H H28 1 0.43354446 0.08110606 0.06451932 1.0
H H29 1 0.93354446 0.06451932 0.98341327 1.0
H H30 1 0.43354446 0.98341327 0.91889394 1.0
H H31 1 0.43354446 0.93548068 0.01658673 1.0
H H32 1 0.60736798 0.74184911 0.98456290 1.0
H H33 1 0.60736798 0.24271378 0.25815089 1.0
H H34 1 0.10736798 0.25815089 0.01543710 1.0
H H35 1 0.60736798 0.01543710 0.75728622 1.0
H H36 1 0.10736798 0.75728622 0.74184911 1.0
H H37 1 0.10736798 0.98456290 0.24271378 1.0
H H38 1 0.65214201 0.98608454 0.18489345 1.0
H H39 1 0.65214201 0.19880892 0.01391546 1.0
H H40 1 0.15214201 0.01391546 0.81510655 1.0
H H41 1 0.65214201 0.81510655 0.80119108 1.0
H H42 1 0.15214201 0.80119108 0.98608454 1.0
H H43 1 0.15214201 0.18489345 0.19880892 1.0
H H44 1 0.92934864 -0.00000000 -0.00000000 1.0
H H45 1 0.42934864 -0.00000000 -0.00000000 1.0
O O46 1 0.82019993 0.57819211 0.64724491 1.0
O O47 1 0.82019993 0.06905280 0.42180789 1.0
O O48 1 0.32019993 0.42180789 0.35275509 1.0
O O49 1 0.82019993 0.35275509 0.93094720 1.0
O O50 1 0.32019993 0.93094720 0.57819211 1.0
O O51 1 0.32019993 0.64724491 0.06905280 1.0
O O52 1 0.52367246 0.38043875 0.46549338 1.0
O O53 1 0.52367246 0.08505463 0.61956125 1.0
O O54 1 0.02367246 0.61956125 0.53450662 1.0
O O55 1 0.52367246 0.53450662 0.91494537 1.0
O O56 1 0.02367246 0.91494537 0.38043875 1.0
O O57 1 0.02367246 0.46549338 0.08505463 1.0
O O58 1 0.67692877 0.88791181 0.37608514 1.0
O O59 1 0.67692877 0.48817333 0.11208819 1.0
O O60 1 0.17692877 0.11208819 0.62391486 1.0
O O61 1 0.67692877 0.62391486 0.51182667 1.0
O O62 1 0.17692877 0.51182667 0.88791181 1.0
O O63 1 0.17692877 0.37608514 0.48817333 1.0
O O64 1 0.55114239 0.61235502 0.72901593 1.0
O O65 1 0.55114239 0.11666091 0.38764498 1.0
O O66 1 0.05114239 0.38764498 0.27098407 1.0
O O67 1 0.55114239 0.27098407 0.88333909 1.0
O O68 1 0.05114239 0.88333909 0.61235502 1.0
O O69 1 0.05114239 0.72901593 0.11666091 1.0
O O70 1 0.00183549 0.41245821 0.62480112 1.0
O O71 1 0.00183549 0.21234292 0.58754179 1.0
O O72 1 0.50183549 0.58754179 0.37519888 1.0
O O73 1 0.00183549 0.37519888 0.78765708 1.0
O O74 1 0.50183549 0.78765708 0.41245821 1.0
O O75 1 0.50183549 0.62480112 0.21234292 1.0
O O76 1 0.89920038 0.78165949 0.41366867 1.0
O O77 1 0.89920038 0.63200918 0.21834051 1.0
O O78 1 0.39920038 0.21834051 0.58633133 1.0
O O79 1 0.89920038 0.58633133 0.36799082 1.0
O O80 1 0.39920038 0.36799082 0.78165949 1.0
O O81 1 0.39920038 0.41366867 0.63200918 1.0
O O82 1 0.84353140 0.77350707 0.02984998 1.0
O O83 1 0.84353140 0.25634291 0.22649293 1.0
O O84 1 0.34353140 0.22649293 0.97015002 1.0
O O85 1 0.84353140 0.97015002 0.74365709 1.0
O O86 1 0.34353140 0.74365709 0.77350707 1.0
O O87 1 0.34353140 0.02984998 0.25634291 1.0
O O88 1 0.88072268 0.86010877 0.25677733 1.0
O O89 1 0.88072268 0.39666856 0.13989123 1.0
O O90 1 0.38072268 0.13989123 0.74322267 1.0
O O91 1 0.88072268 0.74322267 0.60333144 1.0
O O92 1 0.38072268 0.60333144 0.86010877 1.0
O O93 1 0.38072268 0.25677733 0.39666856 1.0
O O94 1 0.69613319 0.73309477 0.17191173 1.0
O O95 1 0.69613319 0.43881696 0.26690523 1.0
O O96 1 0.19613319 0.26690523 0.82808827 1.0
O O97 1 0.69613319 0.82808827 0.56118304 1.0
O O98 1 0.19613319 0.56118304 0.73309477 1.0
O O99 1 0.19613319 0.17191173 0.43881696 1.0
O O100 1 0.95527776 0.58909938 0.82663839 1.0
O O101 1 0.95527776 0.23753901 0.41090062 1.0
O O102 1 0.45527776 0.41090062 0.17336161 1.0
O O103 1 0.95527776 0.17336161 0.76246099 1.0
O O104 1 0.45527776 0.76246099 0.58909938 1.0
O O105 1 0.45527776 0.82663839 0.23753901 1.0
O O106 1 0.85254094 0.98169442 0.55532472 1.0
O O107 1 0.85254094 0.57363030 0.01830558 1.0
O O108 1 0.35254094 0.01830558 0.44467528 1.0
O O109 1 0.85254094 0.44467528 0.42636970 1.0
O O110 1 0.35254094 0.42636970 0.98169442 1.0
O O111 1 0.35254094 0.55532472 0.57363030 1.0
O O112 1 0.70537295 0.66666700 0.33333300 1.0
O O113 1 0.20537295 0.33333300 0.66666700 1.0
