Ca2Al4Si4H18O25
高熵材料 HEAMP-ID: mp-695251 · 空间群: P1 (#1)
基础信息
化学式
Ca2Al4Si4H18O25
MP-ID
mp-695251
元素数
5
位点数
106
密度
2.1636
g/cm³
体积
1,102.98
ų
晶胞参数 a
9.8771
Å
晶胞参数 b
10.4287
Å
晶胞参数 c
10.7194
Å
α 角
91.24
°
β 角
90.23
°
γ 角
92.30
°
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 |
|---|---|---|---|
| 8.25 | 10.7167 | 16.3 | (0,0,1) |
| 8.49 | 10.4177 | 12.0 | (0,1,0) |
| 8.96 | 9.8690 | 8.8 | (1,0,0) |
| 11.72 | 7.5530 | 100.0 | (0,1,-1) |
| 11.98 | 7.3895 | 55.6 | (0,1,1) |
| 12.16 | 7.2774 | 1.3 | (1,0,-1) |
| 12.22 | 7.2420 | 17.2 | (1,0,1) |
| 12.60 | 7.0246 | 7.9 | (1,1,0) |
| 14.58 | 6.0740 | 13.5 | (1,-1,1) |
| 14.74 | 6.0080 | 34.3 | (1,-1,-1) |
| 14.95 | 5.9247 | 14.7 | (1,1,-1) |
| 15.21 | 5.8264 | 11.1 | (1,1,1) |
| 16.54 | 5.3584 | 4.7 | (0,0,2) |
| 17.02 | 5.2089 | 30.3 | (0,2,0) |
| 17.98 | 4.9345 | 50.6 | (2,0,0) |
| 18.45 | 4.8080 | 5.7 | (0,1,-2) |
| 18.78 | 4.7257 | 7.5 | (0,2,-1) |
| 18.81 | 4.7187 | 9.5 | (1,0,-2) |
| 18.88 | 4.6994 | 20.7 | (1,0,2) |
| 18.94 | 4.6852 | 9.1 | (1,-2,0) |
| 19.11 | 4.6450 | 8.2 | (0,2,1) |
| 19.59 | 4.5307 | 8.0 | (2,-1,0) |
| 19.77 | 4.4905 | 17.4 | (2,0,-1) |
| 19.85 | 4.4738 | 31.5 | (2,0,1) |
能量属性
形成能/原子
-1.99693
eV/atom
能量/原子
-6.25177
eV/atom
凸包距离
0.3360
eV/atom
未修正能量
-5.9277
eV/atom
体积/原子
10.41
ų
c/a 比
1.0853
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
2.7214
μB
磁有序
FM
磁性位点数
3
磁化强度/体积
0.002470
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 · 0.472
元素家族
Metalloid-Nonmetal
溶质分数
0.528
间隙分数
0.075
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.2349
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.2670
J/mol·K
Ω 参数
2.8343
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
67.811%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.7678
越小混合越稳定
VEC
2.830
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.980
kJ/mol 且负值为放热混合
熵归一化
0.7673
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-695251
参考引用
The crystal structure and related material properties of Ca2Al4Si4H18O25 were obtained from the Materials Project database (MP-ID: mp-695251, 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_Ca2Al4Si4H18O25
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.87706000
_cell_length_b 10.42864878
_cell_length_c 10.71937844
_cell_angle_alpha 91.24429947
_cell_angle_beta 90.23049588
_cell_angle_gamma 92.30497962
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Al4Si4H18O25
_chemical_formula_sum 'Ca4 Al8 Si8 H36 O50'
_cell_volume 1102.97627286
_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
Ca Ca0 1 0.15283500 0.27251900 0.57076500 1.0
Ca Ca1 1 0.42643700 0.73872600 0.11553400 1.0
Ca Ca2 1 0.64247400 0.31274600 0.87602300 1.0
Ca Ca3 1 0.84913500 0.73123200 0.34976600 1.0
Al Al4 1 0.20055900 0.59625800 0.88098900 1.0
Al Al5 1 0.16443800 0.07895200 0.12766700 1.0
Al Al6 1 0.31573900 0.90535000 0.61776000 1.0
Al Al7 1 0.36463000 0.40224000 0.34650000 1.0
Al Al8 1 0.64808500 0.57034000 0.64265000 1.0
Al Al9 1 0.69179200 0.10575600 0.36686900 1.0
Al Al10 1 0.80699800 0.90882600 0.90393300 1.0
Al Al11 1 0.83985300 0.41892300 0.12648200 1.0
Si Si12 1 0.14360000 0.90559500 0.87846500 1.0
Si Si13 1 0.17048600 0.40089700 0.10899700 1.0
Si Si14 1 0.32236500 0.60196400 0.58043400 1.0
Si Si15 1 0.35057300 0.09362000 0.37618800 1.0
Si Si16 1 0.64229100 0.91276300 0.66222500 1.0
Si Si17 1 0.69661800 0.40977700 0.40374300 1.0
Si Si18 1 0.03186200 0.57450500 0.66678700 1.0
Si Si19 1 0.83705500 0.02321600 0.18492200 1.0
H H20 1 0.96447300 0.90950300 0.70711000 1.0
H H21 1 0.02834300 0.52948700 0.28597000 1.0
H H22 1 0.07947600 0.75666200 0.57412200 1.0
H H23 1 0.13195200 0.90862800 0.41915000 1.0
H H24 1 0.12909700 0.58360000 0.38703300 1.0
H H25 1 0.12422000 0.26219200 0.33531000 1.0
H H26 1 0.36665400 0.79211500 0.87056600 1.0
H H27 1 0.34243300 0.39050700 0.89555100 1.0
H H28 1 0.41593500 0.07304000 0.93848800 1.0
H H29 1 0.35543400 0.25472300 0.08678800 1.0
H H30 1 0.34700000 0.32705200 0.71254000 1.0
H H31 1 0.44778700 0.47661900 0.82343900 1.0
H H32 1 0.48288200 0.00333400 0.17159100 1.0
H H33 1 0.43521300 0.79467000 0.37011200 1.0
H H34 1 0.50708700 0.24108800 0.66050400 1.0
H H35 1 0.49204400 0.04813800 0.81489100 1.0
H H36 1 0.55899000 0.53467800 0.26422300 1.0
H H37 1 0.50242900 0.78316300 0.33675000 1.0
H H38 1 0.67081400 0.71040900 0.89445600 1.0
H H39 1 0.60151300 0.96174400 0.08096600 1.0
H H40 1 0.68257000 0.55779900 0.06513100 1.0
H H41 1 0.57753200 0.98735100 0.48637300 1.0
H H42 1 0.64782600 0.23711900 0.59257500 1.0
H H43 1 0.76733800 0.21768900 0.09235900 1.0
H H44 1 0.78796600 0.75960700 0.68651000 1.0
H H45 1 0.84771900 0.68789500 0.08175500 1.0
H H46 1 0.97381100 0.14006800 0.91224800 1.0
H H47 1 0.85750500 0.36918100 0.61159800 1.0
H H48 1 0.90332100 0.11297800 0.56957400 1.0
H H49 1 0.96477200 0.25540400 0.33586200 1.0
H H50 1 0.90708800 0.58700600 0.85463400 1.0
H H51 1 0.00483100 0.01643000 0.62190100 1.0
H H52 1 0.88865400 0.38298000 0.74914600 1.0
H H53 1 0.02851200 0.94917600 0.32114500 1.0
H H54 1 0.01357300 0.20182800 0.92338900 1.0
H H55 1 0.98571600 0.77392700 0.09662900 1.0
O O56 1 0.97986000 0.91516500 0.86580300 1.0
O O57 1 0.99742800 0.71703300 0.61254200 1.0
O O58 1 0.04277500 0.88299600 0.38465100 1.0
O O59 1 0.01730000 0.43595300 0.14327000 1.0
O O60 1 0.03865500 0.59645700 0.35317200 1.0
O O61 1 0.17993900 0.75829400 0.91661200 1.0
O O62 1 0.20628200 0.99653000 0.99066100 1.0
O O63 1 0.21054700 0.93932800 0.74360700 1.0
O O64 1 0.20489200 0.56439600 0.70263900 1.0
O O65 1 0.20401100 0.45469200 0.96729100 1.0
O O66 1 0.19746500 0.24547100 0.10310500 1.0
O O67 1 0.27716700 0.74784800 0.55344900 1.0
O O68 1 0.27760400 0.49526900 0.47314300 1.0
O O69 1 0.27621800 0.46225800 0.21541900 1.0
O O70 1 0.27613900 0.03971200 0.24917600 1.0
O O71 1 0.29084400 0.01793800 0.49964100 1.0
O O72 1 0.31129100 0.24603200 0.40347900 1.0
O O73 1 0.42128200 0.38462500 0.83652500 1.0
O O74 1 0.47217300 0.58919500 0.63324700 1.0
O O75 1 0.48136500 0.90673100 0.67742400 1.0
O O76 1 0.44843300 0.74390100 0.89091300 1.0
O O77 1 0.47661900 0.11476500 0.87774200 1.0
O O78 1 0.50271400 0.94816000 0.09937900 1.0
O O79 1 0.46084400 0.26796300 0.08282500 1.0
O O80 1 0.51310100 0.07387500 0.36265800 1.0
O O81 1 0.53569700 0.44218900 0.38349900 1.0
O O82 1 0.55380800 0.58579900 0.18552500 1.0
O O83 1 0.60070600 0.21812800 0.67352400 1.0
O O84 1 0.62928100 0.71001700 0.21466900 1.0
O O85 1 0.70271700 0.75844100 0.63755200 1.0
O O86 1 0.66898600 0.98813100 0.52750400 1.0
O O87 1 0.72789900 0.97948300 0.77426900 1.0
O O88 1 0.70398200 0.48629200 0.76596400 1.0
O O89 1 0.74442300 0.52021900 0.51084300 1.0
O O90 1 0.71605600 0.26026900 0.45405700 1.0
O O91 1 0.76256400 0.74684100 0.88999400 1.0
O O92 1 0.77223800 0.53757000 0.03349400 1.0
O O93 1 0.78489900 0.44221200 0.28141800 1.0
O O94 1 0.77711200 0.94912700 0.30983700 1.0
O O95 1 0.77099400 0.97946100 0.04941000 1.0
O O96 1 0.79054700 0.28432900 0.03010500 1.0
O O97 1 0.49881900 0.30603300 0.20027700 1.0
O O98 1 0.90687400 0.74193900 0.14122400 1.0
O O99 1 0.38618900 0.61699000 0.92231500 1.0
O O100 1 0.77452600 0.16205000 0.22849200 1.0
O O101 1 0.92683700 0.34452000 0.67256400 1.0
O O102 1 0.99909200 0.57006500 0.82108600 1.0
O O103 1 0.99993100 0.09927800 0.57661000 1.0
O O104 1 0.04496700 0.28804100 0.38269600 1.0
O O105 1 0.00207400 0.03439100 0.18241400 1.0
