Na6H2Pd(S2O7)2
高熵材料 HEAMP-ID: mp-707021 · 空间群: I4_1/a (#88)
基础信息
化学式
Na6H2Pd(S2O7)2
MP-ID
mp-707021
元素数
5
位点数
108
密度
2.6094
g/cm³
体积
1,523.82
ų
晶胞参数 a
13.0267
Å
晶胞参数 b
13.0267
Å
晶胞参数 c
13.0267
Å
α 角
100.03
°
β 角
100.03
°
γ 角
130.66
°
空间群
I4_1/a
点群
4/m
晶体系统
Tetragonal
Bravais 格子
tI
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 |
|---|---|---|---|
| 10.57 | 8.3706 | 55.0 | (1,-1,1) |
| 14.97 | 5.9189 | 2.8 | (0,0,2) |
| 17.95 | 4.9408 | 100.0 | (1,1,0) |
| 20.80 | 4.2702 | 1.6 | (1,0,2) |
| 22.20 | 4.0041 | 2.2 | (1,1,1) |
| 23.39 | 3.8038 | 7.3 | (2,-1,2) |
| 23.45 | 3.7930 | 28.5 | (2,0,1) |
| 23.77 | 3.7435 | 1.3 | (1,-1,3) |
| 27.34 | 3.2624 | 2.5 | (2,1,0) |
| 27.88 | 3.2000 | 5.9 | (1,0,3) |
| 27.94 | 3.1935 | 10.9 | (1,1,2) |
| 28.96 | 3.0833 | 6.0 | (2,0,2) |
| 29.38 | 3.0397 | 4.0 | (3,0,0) |
| 29.89 | 2.9890 | 7.2 | (2,-1,3) |
| 30.20 | 2.9595 | 19.7 | (0,0,4) |
| 31.31 | 2.8572 | 1.7 | (2,1,1) |
| 32.08 | 2.7902 | 2.1 | (3,-3,3) |
| 32.95 | 2.7185 | 3.9 | (2,2,-2) |
| 33.13 | 2.7040 | 6.5 | (3,0,1) |
| 33.59 | 2.6681 | 3.9 | (3,-2,3) |
| 33.83 | 2.6495 | 2.5 | (2,2,-1) |
| 33.86 | 2.6470 | 28.0 | (2,-2,4) |
| 34.69 | 2.5856 | 5.2 | (3,1,-1) |
| 35.31 | 2.5421 | 2.2 | (1,0,4) |
能量属性
形成能/原子
-1.72681
eV/atom
能量/原子
-5.64686
eV/atom
凸包距离
0.2558
eV/atom
未修正能量
-5.2906
eV/atom
体积/原子
14.11
ų
c/a 比
1.0000
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
7.1850
μB
磁有序
FM
磁性位点数
8
磁化强度/体积
0.004720
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 · 0.519
元素家族
Metalloid-Nonmetal
溶质分数
0.481
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
1.2725
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.5800
J/mol·K
Ω 参数
0.1277
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
57.036%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0016
越小混合越稳定
VEC
3.630
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-19.643
kJ/mol 且负值为放热混合
熵归一化
0.7907
固溶体倾向
0
相趋势
AM
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-707021
参考引用
The crystal structure and related material properties of Na6H2Pd(S2O7)2 were obtained from the Materials Project database (MP-ID: mp-707021, 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_Na6H2Pd(S2O7)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.02670518
_cell_length_b 13.02670518
_cell_length_c 13.02670518
_cell_angle_alpha 100.03213413
_cell_angle_beta 100.03213413
_cell_angle_gamma 130.66227198
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na6H2Pd(S2O7)2
_chemical_formula_sum 'Na24 H8 Pd4 S16 O56'
_cell_volume 1523.81781020
_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
Na Na0 1 0.10284600 0.68560100 0.53963500 1.0
Na Na1 1 0.14596700 0.06321100 0.96036500 1.0
Na Na2 1 0.56321100 0.60284600 0.41724400 1.0
Na Na3 1 0.18560100 0.64596700 0.08275600 1.0
Na Na4 1 0.89715400 0.31439900 0.46036500 1.0
Na Na5 1 0.85403300 0.93678900 0.03963500 1.0
Na Na6 1 0.43678900 0.39715400 0.58275600 1.0
Na Na7 1 0.81439900 0.35403300 0.91724400 1.0
Na Na8 1 0.95759400 0.83151900 0.47318700 1.0
Na Na9 1 0.35833200 0.98440700 0.02681300 1.0
Na Na10 1 0.48440700 0.45759400 0.12607500 1.0
Na Na11 1 0.33151900 0.85833200 0.37392500 1.0
Na Na12 1 0.04240600 0.16848100 0.52681300 1.0
Na Na13 1 0.64166800 0.01559300 0.97318700 1.0
Na Na14 1 0.51559300 0.54240600 0.87392500 1.0
Na Na15 1 0.66848100 0.14166800 0.62607500 1.0
Na Na16 1 0.26128800 0.68484100 0.81905100 1.0
Na Na17 1 0.86579000 0.94223700 0.68094900 1.0
Na Na18 1 0.44223700 0.76128800 0.57644700 1.0
Na Na19 1 0.18484100 0.36579000 0.92355300 1.0
Na Na20 1 0.73871200 0.31515900 0.18094900 1.0
Na Na21 1 0.13421000 0.05776300 0.31905100 1.0
Na Na22 1 0.55776300 0.23871200 0.42355300 1.0
Na Na23 1 0.81515900 0.63421000 0.07644700 1.0
H H24 1 0.20456800 0.45581400 0.73034100 1.0
H H25 1 0.72547300 0.97422700 0.76965900 1.0
H H26 1 0.47422700 0.70456800 0.74875400 1.0
H H27 1 0.95581400 0.22547300 0.75124600 1.0
H H28 1 0.79543200 0.54418600 0.26965900 1.0
H H29 1 0.27452700 0.02577300 0.23034100 1.0
H H30 1 0.52577300 0.29543200 0.25124600 1.0
H H31 1 0.04418600 0.77452700 0.24875400 1.0
Pd Pd32 1 0.12500000 0.37500000 0.25000000 1.0
Pd Pd33 1 0.87500000 0.62500000 0.75000000 1.0
Pd Pd34 1 0.62500000 0.87500000 0.25000000 1.0
Pd Pd35 1 0.37500000 0.12500000 0.75000000 1.0
S S36 1 0.22132800 0.40012600 0.43419900 1.0
S S37 1 0.96592800 0.28712900 0.06580100 1.0
S S38 1 0.78712900 0.72132800 0.82120200 1.0
S S39 1 0.90012600 0.46592800 0.67879800 1.0
S S40 1 0.77867200 0.59987400 0.56580100 1.0
S S41 1 0.03407200 0.71287100 0.93419900 1.0
S S42 1 0.21287100 0.27867200 0.17879800 1.0
S S43 1 0.09987400 0.53407200 0.32120200 1.0
S S44 1 0.68236200 0.95081800 0.44913700 1.0
S S45 1 0.50168100 0.73322500 0.05086300 1.0
S S46 1 0.23322500 0.18236200 0.73154400 1.0
S S47 1 0.45081800 0.00168100 0.76845600 1.0
S S48 1 0.31763800 0.04918200 0.55086300 1.0
S S49 1 0.49831900 0.26677500 0.94913700 1.0
S S50 1 0.76677500 0.81763800 0.26845600 1.0
S S51 1 0.54918200 0.99831900 0.23154400 1.0
O O52 1 0.38073800 0.54225100 0.49328500 1.0
O O53 1 0.04896600 0.38745400 0.00671500 1.0
O O54 1 0.88745400 0.88073800 0.83848700 1.0
O O55 1 0.04225100 0.54896600 0.66151300 1.0
O O56 1 0.61926200 0.45774900 0.50671500 1.0
O O57 1 0.95103400 0.61254600 0.99328500 1.0
O O58 1 0.11254600 0.11926200 0.16151300 1.0
O O59 1 0.95774900 0.45103400 0.33848700 1.0
O O60 1 0.20927500 0.27706500 0.43137100 1.0
O O61 1 0.84569400 0.27790300 0.06862900 1.0
O O62 1 0.77790300 0.70927500 0.93220900 1.0
O O63 1 0.77706500 0.34569400 0.56779100 1.0
O O64 1 0.79072500 0.72293500 0.56862900 1.0
O O65 1 0.15430600 0.72209700 0.93137100 1.0
O O66 1 0.22209700 0.29072500 0.06779100 1.0
O O67 1 0.22293500 0.65430600 0.43220900 1.0
O O68 1 0.13013700 0.39253800 0.49439700 1.0
O O69 1 0.89814000 0.13574000 0.00560300 1.0
O O70 1 0.63574000 0.63013700 0.73759900 1.0
O O71 1 0.89253800 0.39814000 0.76240100 1.0
O O72 1 0.86986300 0.60746200 0.50560300 1.0
O O73 1 0.10186000 0.86426000 0.99439700 1.0
O O74 1 0.36426000 0.36986300 0.26240100 1.0
O O75 1 0.10746200 0.60186000 0.23759900 1.0
O O76 1 0.82392000 0.10997700 0.50738600 1.0
O O77 1 0.60259100 0.81653400 0.99261400 1.0
O O78 1 0.31653400 0.32392000 0.71394300 1.0
O O79 1 0.60997700 0.10259100 0.78605700 1.0
O O80 1 0.17608000 0.89002300 0.49261400 1.0
O O81 1 0.39740900 0.18346600 0.00738600 1.0
O O82 1 0.68346600 0.67608000 0.28605700 1.0
O O83 1 0.39002300 0.89740900 0.21394300 1.0
O O84 1 0.69628800 0.86002700 0.49238700 1.0
O O85 1 0.36764000 0.70390100 0.00761300 1.0
O O86 1 0.20390100 0.19628800 0.83626100 1.0
O O87 1 0.36002700 0.86764000 0.66373900 1.0
O O88 1 0.30371200 0.13997300 0.50761300 1.0
O O89 1 0.63236000 0.29609900 0.99238700 1.0
O O90 1 0.79609900 0.80371200 0.16373900 1.0
O O91 1 0.63997300 0.13236000 0.33626100 1.0
O O92 1 0.56127600 0.92901100 0.47191100 1.0
O O93 1 0.45710000 0.58936500 0.02808900 1.0
O O94 1 0.08936500 0.06127600 0.63226500 1.0
O O95 1 0.42901100 0.95710000 0.86773500 1.0
O O96 1 0.43872400 0.07098900 0.52808900 1.0
O O97 1 0.54290000 0.41063500 0.97191100 1.0
O O98 1 0.91063500 0.93872400 0.36773500 1.0
O O99 1 0.57098900 0.04290000 0.13226500 1.0
O O100 1 0.12617700 0.38823100 0.75572100 1.0
O O101 1 0.63251000 0.87045600 0.74427900 1.0
O O102 1 0.37045600 0.62617700 0.73794600 1.0
O O103 1 0.88823100 0.13251000 0.76205400 1.0
O O104 1 0.87382300 0.61176900 0.24427900 1.0
O O105 1 0.36749000 0.12954400 0.25572100 1.0
O O106 1 0.62954400 0.37382300 0.26205400 1.0
O O107 1 0.11176900 0.86749000 0.23794600 1.0
