Na2Sc2P4H12C4O13
高熵材料 HEAMP-ID: mp-709352 · 空间群: P4_2/n (#86)
基础信息
化学式
Na2Sc2P4H12C4O13
MP-ID
mp-709352
元素数
6
位点数
148
密度
1.9706
g/cm³
体积
1,779.38
ų
晶胞参数 a
18.0603
Å
晶胞参数 b
18.0603
Å
晶胞参数 c
5.4553
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4_2/n
点群
4/m
晶体系统
Tetragonal
Bravais 格子
tP
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 |
|---|---|---|---|
| 6.92 | 12.7706 | 100.0 | (1,1,0) |
| 9.79 | 9.0302 | 26.5 | (2,0,0) |
| 15.52 | 5.7112 | 8.0 | (3,1,0) |
| 16.98 | 5.2223 | 1.2 | (1,0,1) |
| 19.64 | 4.5207 | 2.6 | (2,1,1) |
| 19.66 | 4.5151 | 5.6 | (4,0,0) |
| 21.99 | 4.0424 | 22.1 | (3,0,1) |
| 22.01 | 4.0384 | 2.7 | (4,2,0) |
| 24.12 | 3.6896 | 5.4 | (3,2,1) |
| 25.14 | 3.5419 | 10.0 | (5,1,0) |
| 26.09 | 3.4155 | 20.2 | (4,1,1) |
| 28.82 | 3.0973 | 2.6 | (5,3,0) |
| 29.66 | 3.0117 | 3.9 | (5,0,1) |
| 29.68 | 3.0101 | 6.0 | (6,0,0) |
| 31.31 | 2.8570 | 6.6 | (5,2,1) |
| 32.83 | 2.7277 | 6.7 | (0,0,2) |
| 33.60 | 2.6675 | 1.3 | (1,1,2) |
| 34.39 | 2.6079 | 2.2 | (6,1,1) |
| 35.14 | 2.5541 | 3.8 | (5,5,0) |
| 35.84 | 2.5055 | 7.5 | (5,4,1) |
| 35.85 | 2.5045 | 1.8 | (6,4,0) |
| 37.94 | 2.3714 | 2.2 | (7,3,0) |
| 41.22 | 2.1901 | 1.2 | (8,2,0) |
| 41.80 | 2.1611 | 2.0 | (5,1,2) |
能量属性
形成能/原子
-1.65269
eV/atom
能量/原子
-6.49052
eV/atom
凸包距离
0.1648
eV/atom
未修正能量
-6.2491
eV/atom
体积/原子
12.02
ų
c/a 比
0.3021
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
6.9332
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.003900
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 · 0.351
元素家族
Metalloid-Nonmetal
溶质分数
0.649
间隙分数
0.216
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.5291
高熵判据（>1.0 视为高熵）
混合熵 ΔS
12.7132
J/mol·K
Ω 参数
0.9463
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
66.403%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.7419
越小混合越稳定
VEC
2.919
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-7.920
kJ/mol 且负值为放热混合
熵归一化
0.8534
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-709352
参考引用
The crystal structure and related material properties of Na2Sc2P4H12C4O13 were obtained from the Materials Project database (MP-ID: mp-709352, 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_Na2Sc2P4H12C4O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.06031700
_cell_length_b 18.06031700
_cell_length_c 5.45529200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Sc2P4H12C4O13
_chemical_formula_sum 'Na8 Sc8 P16 H48 C16 O52'
_cell_volume 1779.38014163
_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 0.28359500 0.62035100 0.26003800 1.0
Na Na1 1 0.21640500 0.87964900 0.26003800 1.0
Na Na2 1 0.12035100 0.71640500 0.76003800 1.0
Na Na3 1 0.37964900 0.78359500 0.76003800 1.0
Na Na4 1 0.71640500 0.37964900 0.73996200 1.0
Na Na5 1 0.78359500 0.12035100 0.73996200 1.0
Na Na6 1 0.87964900 0.28359500 0.23996200 1.0
Na Na7 1 0.62035100 0.21640500 0.23996200 1.0
Sc Sc8 1 0.40348200 0.58119700 0.74304400 1.0
Sc Sc9 1 0.09651800 0.91880300 0.74304400 1.0
Sc Sc10 1 0.08119700 0.59651800 0.24304400 1.0
Sc Sc11 1 0.41880300 0.90348200 0.24304400 1.0
Sc Sc12 1 0.59651800 0.41880300 0.25695600 1.0
Sc Sc13 1 0.90348200 0.08119700 0.25695600 1.0
Sc Sc14 1 0.91880300 0.40348200 0.75695600 1.0
Sc Sc15 1 0.58119700 0.09651800 0.75695600 1.0
P P16 1 0.43263100 0.70468200 0.25297000 1.0
P P17 1 0.06736900 0.79531800 0.25297000 1.0
P P18 1 0.20468200 0.56736900 0.75297000 1.0
P P19 1 0.29531800 0.93263100 0.75297000 1.0
P P20 1 0.56736900 0.29531800 0.74703000 1.0
P P21 1 0.93263100 0.20468200 0.74703000 1.0
P P22 1 0.79531800 0.43263100 0.24703000 1.0
P P23 1 0.70468200 0.06736900 0.24703000 1.0
P P24 1 0.40490800 0.45788100 0.23998100 1.0
P P25 1 0.09509200 0.04211900 0.23998100 1.0
P P26 1 0.95788100 0.59509200 0.73998100 1.0
P P27 1 0.54211900 0.90490800 0.73998100 1.0
P P28 1 0.59509200 0.54211900 0.76001900 1.0
P P29 1 0.90490800 0.95788100 0.76001900 1.0
P P30 1 0.04211900 0.40490800 0.26001900 1.0
P P31 1 0.45788100 0.09509200 0.26001900 1.0
H H32 1 0.55052100 0.75795600 0.15683700 1.0
H H33 1 0.94947900 0.74204400 0.15683700 1.0
H H34 1 0.25795600 0.44947900 0.65683700 1.0
H H35 1 0.24204400 0.05052100 0.65683700 1.0
H H36 1 0.44947900 0.24204400 0.84316300 1.0
H H37 1 0.05052100 0.25795600 0.84316300 1.0
H H38 1 0.74204400 0.55052100 0.34316300 1.0
H H39 1 0.75795600 0.94947900 0.34316300 1.0
H H40 1 0.54733600 0.66089200 0.08448000 1.0
H H41 1 0.95266400 0.83910800 0.08448000 1.0
H H42 1 0.16089200 0.45266400 0.58448000 1.0
H H43 1 0.33910800 0.04733600 0.58448000 1.0
H H44 1 0.45266400 0.33910800 0.91552000 1.0
H H45 1 0.04733600 0.16089200 0.91552000 1.0
H H46 1 0.83910800 0.54733600 0.41552000 1.0
H H47 1 0.66089200 0.95266400 0.41552000 1.0
H H48 1 0.55886200 0.69013100 0.39426500 1.0
H H49 1 0.94113800 0.80986900 0.39426500 1.0
H H50 1 0.19013100 0.44113800 0.89426500 1.0
H H51 1 0.30986900 0.05886200 0.89426500 1.0
H H52 1 0.44113800 0.30986900 0.60573500 1.0
H H53 1 0.05886200 0.19013100 0.60573500 1.0
H H54 1 0.80986900 0.55886200 0.10573500 1.0
H H55 1 0.69013100 0.94113800 0.10573500 1.0
H H56 1 0.33320800 0.35553600 0.07666700 1.0
H H57 1 0.16679200 0.14446400 0.07666700 1.0
H H58 1 0.85553600 0.66679200 0.57666700 1.0
H H59 1 0.64446400 0.83320800 0.57666700 1.0
H H60 1 0.66679200 0.64446400 0.92333300 1.0
H H61 1 0.83320800 0.85553600 0.92333300 1.0
H H62 1 0.14446400 0.33320800 0.42333300 1.0
H H63 1 0.35553600 0.16679200 0.42333300 1.0
H H64 1 0.28468100 0.40401200 0.31194800 1.0
H H65 1 0.21531900 0.09598800 0.31194800 1.0
H H66 1 0.90401200 0.71531900 0.81194800 1.0
H H67 1 0.59598800 0.78468100 0.81194800 1.0
H H68 1 0.71531900 0.59598800 0.68805200 1.0
H H69 1 0.78468100 0.90401200 0.68805200 1.0
H H70 1 0.09598800 0.28468100 0.18805200 1.0
H H71 1 0.40401200 0.21531900 0.18805200 1.0
H H72 1 0.35602100 0.34061500 0.39098700 1.0
H H73 1 0.14397900 0.15938500 0.39098700 1.0
H H74 1 0.84061500 0.64397900 0.89098700 1.0
H H75 1 0.65938500 0.85602100 0.89098700 1.0
H H76 1 0.64397900 0.65938500 0.60901300 1.0
H H77 1 0.85602100 0.84061500 0.60901300 1.0
H H78 1 0.15938500 0.35602100 0.10901300 1.0
H H79 1 0.34061500 0.14397900 0.10901300 1.0
C C80 1 0.53231600 0.70327800 0.21931800 1.0
C C81 1 0.96768400 0.79672200 0.21931800 1.0
C C82 1 0.20327800 0.46768400 0.71931800 1.0
C C83 1 0.29672200 0.03231600 0.71931800 1.0
C C84 1 0.46768400 0.29672200 0.78068200 1.0
C C85 1 0.03231600 0.20327800 0.78068200 1.0
C C86 1 0.79672200 0.53231600 0.28068200 1.0
C C87 1 0.70327800 0.96768400 0.28068200 1.0
C C88 1 0.33874600 0.38223200 0.25634800 1.0
C C89 1 0.16125400 0.11776800 0.25634800 1.0
C C90 1 0.88223200 0.66125400 0.75634800 1.0
C C91 1 0.61776800 0.83874600 0.75634800 1.0
C C92 1 0.66125400 0.61776800 0.74365200 1.0
C C93 1 0.83874600 0.88223200 0.74365200 1.0
C C94 1 0.11776800 0.33874600 0.24365200 1.0
C C95 1 0.38223200 0.16125400 0.24365200 1.0
O O96 1 0.41022600 0.67535900 0.50839400 1.0
O O97 1 0.08977400 0.82464100 0.50839400 1.0
O O98 1 0.17535900 0.58977400 0.00839400 1.0
O O99 1 0.32464100 0.91022600 0.00839400 1.0
O O100 1 0.58977400 0.32464100 0.49160600 1.0
O O101 1 0.91022600 0.17535900 0.49160600 1.0
O O102 1 0.82464100 0.41022600 0.99160600 1.0
O O103 1 0.67535900 0.08977400 0.99160600 1.0
O O104 1 0.39871300 0.65771100 0.04437100 1.0
O O105 1 0.10128700 0.84228900 0.04437100 1.0
O O106 1 0.15771100 0.60128700 0.54437100 1.0
O O107 1 0.34228900 0.89871300 0.54437100 1.0
O O108 1 0.60128700 0.34228900 0.95562900 1.0
O O109 1 0.89871300 0.15771100 0.95562900 1.0
O O110 1 0.84228900 0.39871300 0.45562900 1.0
O O111 1 0.65771100 0.10128700 0.45562900 1.0
O O112 1 0.28538600 0.59489400 0.72943200 1.0
O O113 1 0.21461400 0.90510600 0.72943200 1.0
O O114 1 0.09489400 0.71461400 0.22943200 1.0
O O115 1 0.40510600 0.78538600 0.22943200 1.0
O O116 1 0.71461400 0.40510600 0.27056800 1.0
O O117 1 0.78538600 0.09489400 0.27056800 1.0
O O118 1 0.90510600 0.28538600 0.77056800 1.0
O O119 1 0.59489400 0.21461400 0.77056800 1.0
O O120 1 0.39595300 0.49339000 0.98458200 1.0
O O121 1 0.10404700 0.00661000 0.98458200 1.0
O O122 1 0.99339000 0.60404700 0.48458200 1.0
O O123 1 0.50661000 0.89595300 0.48458200 1.0
O O124 1 0.60404700 0.50661000 0.01541800 1.0
O O125 1 0.89595300 0.99339000 0.01541800 1.0
O O126 1 0.00661000 0.39595300 0.51541800 1.0
O O127 1 0.49339000 0.10404700 0.51541800 1.0
O O128 1 0.38301800 0.51390500 0.43988900 1.0
O O129 1 0.11698200 0.98609500 0.43988900 1.0
O O130 1 0.01390500 0.61698200 0.93988900 1.0
O O131 1 0.48609500 0.88301800 0.93988900 1.0
O O132 1 0.61698200 0.48609500 0.56011100 1.0
O O133 1 0.88301800 0.01390500 0.56011100 1.0
O O134 1 0.98609500 0.38301800 0.06011100 1.0
O O135 1 0.51390500 0.11698200 0.06011100 1.0
O O136 1 0.51793800 0.57567800 0.72162100 1.0
O O137 1 0.98206200 0.92432200 0.72162100 1.0
O O138 1 0.07567800 0.48206200 0.22162100 1.0
O O139 1 0.42432200 0.01793800 0.22162100 1.0
O O140 1 0.48206200 0.42432200 0.27837900 1.0
O O141 1 0.01793800 0.07567800 0.27837900 1.0
O O142 1 0.92432200 0.51793800 0.77837900 1.0
O O143 1 0.57567800 0.98206200 0.77837900 1.0
O O144 1 0.25000000 0.75000000 0.27039000 1.0
O O145 1 0.25000000 0.75000000 0.77039000 1.0
O O146 1 0.75000000 0.25000000 0.72961000 1.0
O O147 1 0.75000000 0.25000000 0.22961000 1.0
