Al2H18SO15
高熵材料 HEAMP-ID: mp-720965 · 空间群: P2_1/c (#14)
基础信息
化学式
Al2H18SO15
MP-ID
mp-720965
元素数
4
位点数
144
密度
1.5161
g/cm³
体积
1,507.84
ų
晶胞参数 a
16.3203
Å
晶胞参数 b
7.9318
Å
晶胞参数 c
12.5108
Å
α 角
68.60
°
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 |
|---|---|---|---|
| 9.33 | 9.4810 | 75.3 | (1,0,1) |
| 10.84 | 8.1601 | 38.9 | (2,0,0) |
| 11.98 | 7.3849 | 20.1 | (0,1,0) |
| 12.82 | 6.9045 | 12.1 | (1,1,1) |
| 13.16 | 6.7281 | 45.4 | (1,1,0) |
| 13.25 | 6.6833 | 100.0 | (2,0,1) |
| 15.21 | 5.8241 | 26.8 | (0,0,2) |
| 15.56 | 5.6935 | 2.7 | (0,1,2) |
| 15.91 | 5.5693 | 26.5 | (2,1,1) |
| 16.16 | 5.4852 | 22.7 | (1,0,2) |
| 16.19 | 5.4755 | 8.5 | (2,1,0) |
| 16.49 | 5.3758 | 68.2 | (1,1,2) |
| 17.27 | 5.1336 | 4.3 | (1,1,-1) |
| 18.00 | 4.9290 | 18.9 | (3,0,1) |
| 19.69 | 4.5079 | 34.7 | (2,1,-1) |
| 20.05 | 4.4275 | 5.5 | (3,1,1) |
| 20.27 | 4.3800 | 61.5 | (3,1,0) |
| 21.78 | 4.0801 | 5.6 | (4,0,0) |
| 22.31 | 3.9850 | 10.1 | (1,1,3) |
| 22.61 | 3.9333 | 40.8 | (3,1,2) |
| 22.63 | 3.9288 | 55.7 | (0,1,-2) |
| 23.10 | 3.8507 | 12.3 | (4,0,1) |
| 23.11 | 3.8490 | 5.2 | (1,2,1) |
| 23.19 | 3.8354 | 6.8 | (3,1,-1) |
能量属性
形成能/原子
-1.34280
eV/atom
能量/原子
-5.42505
eV/atom
凸包距离
0.3144
eV/atom
未修正能量
-5.1388
eV/atom
体积/原子
10.47
ų
c/a 比
0.7666
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
0.0679
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000050
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
H · 0.500
元素家族
Alkali-AlkEarth
溶质分数
0.500
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
0.9715
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.0768
J/mol·K
Ω 参数
2.8178
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
62.443%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6477
越小混合越稳定
VEC
2.500
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.265
kJ/mol 且负值为放热混合
熵归一化
0.7008
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-720965
参考引用
The crystal structure and related material properties of Al2H18SO15 were obtained from the Materials Project database (MP-ID: mp-720965, 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_Al2H18SO15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.32025700
_cell_length_b 7.93183600
_cell_length_c 12.51082323
_cell_angle_alpha 68.59775676
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2H18SO15
_chemical_formula_sum 'Al8 H72 S4 O60'
_cell_volume 1507.84139128
_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
Al Al0 1 0.91649900 0.23971000 0.95631100 1.0
Al Al1 1 0.41649900 0.76029000 0.54368900 1.0
Al Al2 1 0.08350100 0.76029000 0.04368900 1.0
Al Al3 1 0.58350100 0.23971000 0.45631100 1.0
Al Al4 1 0.95327100 0.90404600 0.18931000 1.0
Al Al5 1 0.45327100 0.09595400 0.31069000 1.0
Al Al6 1 0.04672900 0.09595400 0.81069000 1.0
Al Al7 1 0.54672900 0.90404600 0.68931000 1.0
H H8 1 0.15861100 0.17764600 0.11445500 1.0
H H9 1 0.65861100 0.82235400 0.38554500 1.0
H H10 1 0.84138900 0.82235400 0.88554500 1.0
H H11 1 0.34138900 0.17764600 0.61445500 1.0
H H12 1 0.91494600 0.53286700 0.67815600 1.0
H H13 1 0.41494600 0.46713300 0.82184400 1.0
H H14 1 0.08505400 0.46713300 0.32184400 1.0
H H15 1 0.58505400 0.53286700 0.17815600 1.0
H H16 1 0.79435900 0.10346500 0.18386300 1.0
H H17 1 0.29435900 0.89653500 0.31613700 1.0
H H18 1 0.20564100 0.89653500 0.81613700 1.0
H H19 1 0.70564100 0.10346500 0.68386300 1.0
H H20 1 0.06908400 0.62299700 0.76310800 1.0
H H21 1 0.56908400 0.37700300 0.73689200 1.0
H H22 1 0.93091600 0.37700300 0.23689200 1.0
H H23 1 0.43091600 0.62299700 0.26310800 1.0
H H24 1 0.82892600 0.53492100 0.90285200 1.0
H H25 1 0.32892600 0.46507900 0.59714800 1.0
H H26 1 0.17107400 0.46507900 0.09714800 1.0
H H27 1 0.67107400 0.53492100 0.40285200 1.0
H H28 1 0.77414900 0.34379200 0.91321000 1.0
H H29 1 0.27414900 0.65620800 0.58679000 1.0
H H30 1 0.22585100 0.65620800 0.08679000 1.0
H H31 1 0.72585100 0.34379200 0.41321000 1.0
H H32 1 0.81996900 0.74675200 0.18711200 1.0
H H33 1 0.31996900 0.25324800 0.31288800 1.0
H H34 1 0.18003100 0.25324800 0.81288800 1.0
H H35 1 0.68003100 0.74675200 0.68711200 1.0
H H36 1 0.87560400 0.62184200 0.30644500 1.0
H H37 1 0.37560400 0.37815800 0.19355500 1.0
H H38 1 0.12439600 0.37815800 0.69355500 1.0
H H39 1 0.62439600 0.62184200 0.80644500 1.0
H H40 1 0.96123500 0.02992500 0.34938300 1.0
H H41 1 0.46123500 0.97007500 0.15061700 1.0
H H42 1 0.03876500 0.97007500 0.65061700 1.0
H H43 1 0.53876500 0.02992500 0.84938300 1.0
H H44 1 0.03970300 0.88870100 0.36022500 1.0
H H45 1 0.53970300 0.11129900 0.13977500 1.0
H H46 1 0.96029700 0.11129900 0.63977500 1.0
H H47 1 0.46029700 0.88870100 0.86022500 1.0
H H48 1 0.78383400 0.15122000 0.29782300 1.0
H H49 1 0.28383400 0.84878000 0.20217700 1.0
H H50 1 0.21616600 0.84878000 0.70217700 1.0
H H51 1 0.71616600 0.15122000 0.79782300 1.0
H H52 1 0.70073100 0.39890800 0.12519700 1.0
H H53 1 0.20073100 0.60109200 0.37480300 1.0
H H54 1 0.29926900 0.60109200 0.87480300 1.0
H H55 1 0.79926900 0.39890800 0.62519700 1.0
H H56 1 0.73763500 0.45329700 0.12859000 1.0
H H57 1 0.23763500 0.54670300 0.37141000 1.0
H H58 1 0.26236500 0.54670300 0.87141000 1.0
H H59 1 0.76236500 0.45329700 0.62859000 1.0
H H60 1 0.69159700 0.74594800 0.12881600 1.0
H H61 1 0.19159700 0.25405200 0.37118400 1.0
H H62 1 0.30840300 0.25405200 0.87118400 1.0
H H63 1 0.80840300 0.74594800 0.62881600 1.0
H H64 1 0.75686200 0.86363900 0.82981200 1.0
H H65 1 0.25686200 0.13636100 0.67018800 1.0
H H66 1 0.24313800 0.13636100 0.17018800 1.0
H H67 1 0.74313800 0.86363900 0.32981200 1.0
H H68 1 0.75397500 0.76532200 0.02924500 1.0
H H69 1 0.25397500 0.23467800 0.47075500 1.0
H H70 1 0.24602500 0.23467800 0.97075500 1.0
H H71 1 0.74602500 0.76532200 0.52924500 1.0
H H72 1 0.90203400 0.28269300 0.15560500 1.0
H H73 1 0.40203400 0.71730700 0.34439500 1.0
H H74 1 0.09796600 0.71730700 0.84439500 1.0
H H75 1 0.59796600 0.28269300 0.65560500 1.0
H H76 1 0.94222000 0.61212700 0.64673000 1.0
H H77 1 0.44222000 0.38787300 0.85327000 1.0
H H78 1 0.05778000 0.38787300 0.35327000 1.0
H H79 1 0.55778000 0.61212700 0.14673000 1.0
S S80 1 0.87551400 0.27288300 0.45101900 1.0
S S81 1 0.37551400 0.72711700 0.04898100 1.0
S S82 1 0.12448600 0.72711700 0.54898100 1.0
S S83 1 0.62448600 0.27288300 0.95101900 1.0
O O84 1 0.78980400 0.24726600 0.41029200 1.0
O O85 1 0.28980400 0.75273400 0.08970800 1.0
O O86 1 0.21019600 0.75273400 0.58970800 1.0
O O87 1 0.71019600 0.24726600 0.91029200 1.0
O O88 1 0.89118300 0.46877900 0.41874600 1.0
O O89 1 0.39118300 0.53122100 0.08125400 1.0
O O90 1 0.10881700 0.53122100 0.58125400 1.0
O O91 1 0.60881700 0.46877900 0.91874600 1.0
O O92 1 0.93461100 0.19393800 0.39190400 1.0
O O93 1 0.43461100 0.80606200 0.10809600 1.0
O O94 1 0.06538900 0.80606200 0.60809600 1.0
O O95 1 0.56538900 0.19393800 0.89190400 1.0
O O96 1 0.88049000 0.17877800 0.57713800 1.0
O O97 1 0.38049000 0.82122200 0.92286200 1.0
O O98 1 0.11951000 0.82122200 0.42286200 1.0
O O99 1 0.61951000 0.17877800 0.07713800 1.0
O O100 1 0.07873300 0.23441600 0.99888500 1.0
O O101 1 0.57873300 0.76558400 0.50111500 1.0
O O102 1 0.92126700 0.76558400 0.00111500 1.0
O O103 1 0.42126700 0.23441600 0.49888500 1.0
O O104 1 0.95948900 0.17366100 0.85513500 1.0
O O105 1 0.45948900 0.82633900 0.64486500 1.0
O O106 1 0.04051100 0.82633900 0.14486500 1.0
O O107 1 0.54051100 0.17366100 0.35513500 1.0
O O108 1 0.90313900 0.09795200 0.09673400 1.0
O O109 1 0.40313900 0.90204800 0.40326600 1.0
O O110 1 0.09686100 0.90204800 0.90326600 1.0
O O111 1 0.59686100 0.09795200 0.59673400 1.0
O O112 1 0.90716500 0.40365200 0.16054300 1.0
O O113 1 0.40716500 0.59634800 0.33945700 1.0
O O114 1 0.09283500 0.59634800 0.83945700 1.0
O O115 1 0.59283500 0.40365200 0.66054300 1.0
O O116 1 0.83703200 0.40603100 0.91124900 1.0
O O117 1 0.33703200 0.59396900 0.58875100 1.0
O O118 1 0.16296800 0.59396900 0.08875100 1.0
O O119 1 0.66296800 0.40603100 0.41124900 1.0
O O120 1 0.87171600 0.73879500 0.23512100 1.0
O O121 1 0.37171600 0.26120500 0.26487900 1.0
O O122 1 0.12828400 0.26120500 0.76487900 1.0
O O123 1 0.62828400 0.73879500 0.73512100 1.0
O O124 1 0.98662600 0.94403600 0.31634600 1.0
O O125 1 0.48662600 0.05596400 0.18365400 1.0
O O126 1 0.01337400 0.05596400 0.68365400 1.0
O O127 1 0.51337400 0.94403600 0.81634600 1.0
O O128 1 0.77520700 0.05905500 0.26310600 1.0
O O129 1 0.27520700 0.94094500 0.23689400 1.0
O O130 1 0.22479300 0.94094500 0.73689400 1.0
O O131 1 0.72479300 0.05905500 0.76310600 1.0
O O132 1 0.74595900 0.79001400 0.10082200 1.0
O O133 1 0.24595900 0.20998600 0.39917800 1.0
O O134 1 0.25404100 0.20998600 0.89917800 1.0
O O135 1 0.75404100 0.79001400 0.60082200 1.0
O O136 1 0.79044800 0.75880000 0.88444500 1.0
O O137 1 0.29044800 0.24120000 0.61555500 1.0
O O138 1 0.20955200 0.24120000 0.11555500 1.0
O O139 1 0.70955200 0.75880000 0.38444500 1.0
O O140 1 0.97744500 0.65706700 0.99931700 1.0
O O141 1 0.47744500 0.34293300 0.50068300 1.0
O O142 1 0.02255500 0.34293300 0.00068300 1.0
O O143 1 0.52255500 0.65706700 0.49931700 1.0
