CsTiH24(SO10)2
高熵材料 HEAMP-ID: mp-699489 · 空间群: Pa-3 (#205)
基础信息
化学式
CsTiH24(SO10)2
MP-ID
mp-699489
元素数
5
位点数
192
密度
1.9613
g/cm³
体积
1,994.95
ų
晶胞参数 a
12.5886
Å
晶胞参数 b
12.5886
Å
晶胞参数 c
12.5886
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pa-3
点群
m-3
晶体系统
Cubic
Bravais 格子
cP
稳定性
No
堆积分数
0.5236
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 |
|---|---|---|---|
| 12.18 | 7.2680 | 11.4 | (1,1,1) |
| 14.07 | 6.2943 | 36.7 | (2,0,0) |
| 15.74 | 5.6298 | 30.3 | (2,1,0) |
| 17.25 | 5.1393 | 5.8 | (2,1,1) |
| 19.95 | 4.4507 | 100.0 | (2,2,0) |
| 21.17 | 4.1962 | 18.4 | (3,0,0) |
| 23.44 | 3.7956 | 4.2 | (3,1,1) |
| 24.50 | 3.6340 | 21.9 | (2,2,2) |
| 25.51 | 3.4915 | 3.6 | (3,2,0) |
| 26.49 | 3.3644 | 17.8 | (3,2,1) |
| 28.36 | 3.1472 | 39.7 | (4,0,0) |
| 29.25 | 3.0532 | 10.9 | (4,1,0) |
| 30.96 | 2.8880 | 67.1 | (3,3,1) |
| 31.79 | 2.8149 | 54.2 | (4,2,0) |
| 32.60 | 2.7471 | 6.0 | (4,2,1) |
| 34.92 | 2.5696 | 35.3 | (4,2,2) |
| 37.11 | 2.4227 | 16.5 | (3,3,3) |
| 38.51 | 2.3376 | 3.0 | (4,3,2) |
| 39.20 | 2.2984 | 3.5 | (5,2,1) |
| 40.54 | 2.2254 | 15.2 | (4,4,0) |
| 42.48 | 2.1279 | 3.6 | (5,3,1) |
| 43.12 | 2.0981 | 21.0 | (6,0,0) |
| 44.36 | 2.0421 | 3.2 | (6,1,1) |
| 45.57 | 1.9904 | 35.4 | (6,2,0) |
能量属性
形成能/原子
-1.52506
eV/atom
能量/原子
-5.64009
eV/atom
凸包距离
0.0284
eV/atom
未修正能量
-5.3538
eV/atom
体积/原子
10.39
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
3.8854
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.001950
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
1.0051
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.3562
J/mol·K
Ω 参数
0.1083
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
79.218%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6765
越小混合越稳定
VEC
2.521
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-7.157
kJ/mol 且负值为放热混合
熵归一化
0.6245
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-699489
参考引用
The crystal structure and related material properties of CsTiH24(SO10)2 were obtained from the Materials Project database (MP-ID: mp-699489, 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_CsTiH24(SO10)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.58859000
_cell_length_b 12.58859000
_cell_length_c 12.58859000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTiH24(SO10)2
_chemical_formula_sum 'Cs4 Ti4 H96 S8 O80'
_cell_volume 1994.94656482
_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
Cs Cs0 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs1 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs2 1 0.50000000 0.00000000 0.00000000 1.0
Cs Cs3 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti4 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti5 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti6 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti7 1 0.00000000 0.00000000 0.00000000 1.0
H H8 1 0.21960300 0.50929900 0.23141900 1.0
H H9 1 0.78039700 0.00929900 0.26858100 1.0
H H10 1 0.28039700 0.49070100 0.73141900 1.0
H H11 1 0.71960300 0.99070100 0.76858100 1.0
H H12 1 0.23141900 0.21960300 0.50929900 1.0
H H13 1 0.26858100 0.78039700 0.00929900 1.0
H H14 1 0.73141900 0.28039700 0.49070100 1.0
H H15 1 0.76858100 0.71960300 0.99070100 1.0
H H16 1 0.50929900 0.23141900 0.21960300 1.0
H H17 1 0.00929900 0.26858100 0.78039700 1.0
H H18 1 0.49070100 0.73141900 0.28039700 1.0
H H19 1 0.99070100 0.76858100 0.71960300 1.0
H H20 1 0.78039700 0.49070100 0.76858100 1.0
H H21 1 0.21960300 0.99070100 0.73141900 1.0
H H22 1 0.71960300 0.50929900 0.26858100 1.0
H H23 1 0.28039700 0.00929900 0.23141900 1.0
H H24 1 0.76858100 0.78039700 0.49070100 1.0
H H25 1 0.73141900 0.21960300 0.99070100 1.0
H H26 1 0.26858100 0.71960300 0.50929900 1.0
H H27 1 0.23141900 0.28039700 0.00929900 1.0
H H28 1 0.49070100 0.76858100 0.78039700 1.0
H H29 1 0.99070100 0.73141900 0.21960300 1.0
H H30 1 0.50929900 0.26858100 0.71960300 1.0
H H31 1 0.00929900 0.23141900 0.28039700 1.0
H H32 1 0.18131600 0.62709600 0.22299200 1.0
H H33 1 0.81868400 0.12709600 0.27700800 1.0
H H34 1 0.31868400 0.37290400 0.72299200 1.0
H H35 1 0.68131600 0.87290400 0.77700800 1.0
H H36 1 0.22299200 0.18131600 0.62709600 1.0
H H37 1 0.27700800 0.81868400 0.12709600 1.0
H H38 1 0.72299200 0.31868400 0.37290400 1.0
H H39 1 0.77700800 0.68131600 0.87290400 1.0
H H40 1 0.62709600 0.22299200 0.18131600 1.0
H H41 1 0.12709600 0.27700800 0.81868400 1.0
H H42 1 0.37290400 0.72299200 0.31868400 1.0
H H43 1 0.87290400 0.77700800 0.68131600 1.0
H H44 1 0.81868400 0.37290400 0.77700800 1.0
H H45 1 0.18131600 0.87290400 0.72299200 1.0
H H46 1 0.68131600 0.62709600 0.27700800 1.0
H H47 1 0.31868400 0.12709600 0.22299200 1.0
H H48 1 0.77700800 0.81868400 0.37290400 1.0
H H49 1 0.72299200 0.18131600 0.87290400 1.0
H H50 1 0.27700800 0.68131600 0.62709600 1.0
H H51 1 0.22299200 0.31868400 0.12709600 1.0
H H52 1 0.37290400 0.77700800 0.81868400 1.0
H H53 1 0.87290400 0.72299200 0.18131600 1.0
H H54 1 0.62709600 0.27700800 0.68131600 1.0
H H55 1 0.12709600 0.22299200 0.31868400 1.0
H H56 1 0.47704300 0.70897400 0.93736400 1.0
H H57 1 0.52295700 0.20897400 0.56263600 1.0
H H58 1 0.02295700 0.29102600 0.43736400 1.0
H H59 1 0.97704300 0.79102600 0.06263600 1.0
H H60 1 0.93736400 0.47704300 0.70897400 1.0
H H61 1 0.56263600 0.52295700 0.20897400 1.0
H H62 1 0.43736400 0.02295700 0.29102600 1.0
H H63 1 0.06263600 0.97704300 0.79102600 1.0
H H64 1 0.70897400 0.93736400 0.47704300 1.0
H H65 1 0.20897400 0.56263600 0.52295700 1.0
H H66 1 0.29102600 0.43736400 0.02295700 1.0
H H67 1 0.79102600 0.06263600 0.97704300 1.0
H H68 1 0.52295700 0.29102600 0.06263600 1.0
H H69 1 0.47704300 0.79102600 0.43736400 1.0
H H70 1 0.97704300 0.70897400 0.56263600 1.0
H H71 1 0.02295700 0.20897400 0.93736400 1.0
H H72 1 0.06263600 0.52295700 0.29102600 1.0
H H73 1 0.43736400 0.47704300 0.79102600 1.0
H H74 1 0.56263600 0.97704300 0.70897400 1.0
H H75 1 0.93736400 0.02295700 0.20897400 1.0
H H76 1 0.29102600 0.06263600 0.52295700 1.0
H H77 1 0.79102600 0.43736400 0.47704300 1.0
H H78 1 0.70897400 0.56263600 0.97704300 1.0
H H79 1 0.20897400 0.93736400 0.02295700 1.0
H H80 1 0.52562400 0.70625400 0.06024900 1.0
H H81 1 0.47437600 0.20625400 0.43975100 1.0
H H82 1 0.97437600 0.29374600 0.56024900 1.0
H H83 1 0.02562400 0.79374600 0.93975100 1.0
H H84 1 0.06024900 0.52562400 0.70625400 1.0
H H85 1 0.43975100 0.47437600 0.20625400 1.0
H H86 1 0.56024900 0.97437600 0.29374600 1.0
H H87 1 0.93975100 0.02562400 0.79374600 1.0
H H88 1 0.70625400 0.06024900 0.52562400 1.0
H H89 1 0.20625400 0.43975100 0.47437600 1.0
H H90 1 0.29374600 0.56024900 0.97437600 1.0
H H91 1 0.79374600 0.93975100 0.02562400 1.0
H H92 1 0.47437600 0.29374600 0.93975100 1.0
H H93 1 0.52562400 0.79374600 0.56024900 1.0
H H94 1 0.02562400 0.70625400 0.43975100 1.0
H H95 1 0.97437600 0.20625400 0.06024900 1.0
H H96 1 0.93975100 0.47437600 0.29374600 1.0
H H97 1 0.56024900 0.52562400 0.79374600 1.0
H H98 1 0.43975100 0.02562400 0.70625400 1.0
H H99 1 0.06024900 0.97437600 0.20625400 1.0
H H100 1 0.29374600 0.93975100 0.47437600 1.0
H H101 1 0.79374600 0.56024900 0.52562400 1.0
H H102 1 0.70625400 0.43975100 0.02562400 1.0
H H103 1 0.20625400 0.06024900 0.97437600 1.0
S S104 1 0.17280100 0.82719900 0.32719900 1.0
S S105 1 0.82719900 0.32719900 0.17280100 1.0
S S106 1 0.32719900 0.17280100 0.82719900 1.0
S S107 1 0.67280100 0.67280100 0.67280100 1.0
S S108 1 0.82719900 0.17280100 0.67280100 1.0
S S109 1 0.17280100 0.67280100 0.82719900 1.0
S S110 1 0.67280100 0.82719900 0.17280100 1.0
S S111 1 0.32719900 0.32719900 0.32719900 1.0
O O112 1 0.24157500 0.75842500 0.25842500 1.0
O O113 1 0.75842500 0.25842500 0.24157500 1.0
O O114 1 0.25842500 0.24157500 0.75842500 1.0
O O115 1 0.74157500 0.74157500 0.74157500 1.0
O O116 1 0.75842500 0.24157500 0.74157500 1.0
O O117 1 0.24157500 0.74157500 0.75842500 1.0
O O118 1 0.74157500 0.75842500 0.24157500 1.0
O O119 1 0.25842500 0.25842500 0.25842500 1.0
O O120 1 0.06469600 0.77892100 0.33675900 1.0
O O121 1 0.93530400 0.27892100 0.16324100 1.0
O O122 1 0.43530400 0.22107900 0.83675900 1.0
O O123 1 0.56469600 0.72107900 0.66324100 1.0
O O124 1 0.33675900 0.06469600 0.77892100 1.0
O O125 1 0.16324100 0.93530400 0.27892100 1.0
O O126 1 0.83675900 0.43530400 0.22107900 1.0
O O127 1 0.66324100 0.56469600 0.72107900 1.0
O O128 1 0.77892100 0.33675900 0.06469600 1.0
O O129 1 0.27892100 0.16324100 0.93530400 1.0
O O130 1 0.22107900 0.83675900 0.43530400 1.0
O O131 1 0.72107900 0.66324100 0.56469600 1.0
O O132 1 0.93530400 0.22107900 0.66324100 1.0
O O133 1 0.06469600 0.72107900 0.83675900 1.0
O O134 1 0.56469600 0.77892100 0.16324100 1.0
O O135 1 0.43530400 0.27892100 0.33675900 1.0
O O136 1 0.66324100 0.93530400 0.22107900 1.0
O O137 1 0.83675900 0.06469600 0.72107900 1.0
O O138 1 0.16324100 0.56469600 0.77892100 1.0
O O139 1 0.33675900 0.43530400 0.27892100 1.0
O O140 1 0.22107900 0.66324100 0.93530400 1.0
O O141 1 0.72107900 0.83675900 0.06469600 1.0
O O142 1 0.77892100 0.16324100 0.56469600 1.0
O O143 1 0.27892100 0.33675900 0.43530400 1.0
O O144 1 0.15721800 0.55295600 0.21256100 1.0
O O145 1 0.84278200 0.05295600 0.28743900 1.0
O O146 1 0.34278200 0.44704400 0.71256100 1.0
O O147 1 0.65721800 0.94704400 0.78743900 1.0
O O148 1 0.21256100 0.15721800 0.55295600 1.0
O O149 1 0.28743900 0.84278200 0.05295600 1.0
O O150 1 0.71256100 0.34278200 0.44704400 1.0
O O151 1 0.78743900 0.65721800 0.94704400 1.0
O O152 1 0.55295600 0.21256100 0.15721800 1.0
O O153 1 0.05295600 0.28743900 0.84278200 1.0
O O154 1 0.44704400 0.71256100 0.34278200 1.0
O O155 1 0.94704400 0.78743900 0.65721800 1.0
O O156 1 0.84278200 0.44704400 0.78743900 1.0
O O157 1 0.15721800 0.94704400 0.71256100 1.0
O O158 1 0.65721800 0.55295600 0.28743900 1.0
O O159 1 0.34278200 0.05295600 0.21256100 1.0
O O160 1 0.78743900 0.84278200 0.44704400 1.0
O O161 1 0.71256100 0.15721800 0.94704400 1.0
O O162 1 0.28743900 0.65721800 0.55295600 1.0
O O163 1 0.21256100 0.34278200 0.05295600 1.0
O O164 1 0.44704400 0.78743900 0.84278200 1.0
O O165 1 0.94704400 0.71256100 0.15721800 1.0
O O166 1 0.55295600 0.28743900 0.65721800 1.0
O O167 1 0.05295600 0.21256100 0.34278200 1.0
O O168 1 0.50011100 0.66221700 0.99922700 1.0
O O169 1 0.49988900 0.16221700 0.50077300 1.0
O O170 1 0.99988900 0.33778300 0.49922700 1.0
O O171 1 0.00011100 0.83778300 0.00077300 1.0
O O172 1 0.99922700 0.50011100 0.66221700 1.0
O O173 1 0.50077300 0.49988900 0.16221700 1.0
O O174 1 0.49922700 0.99988900 0.33778300 1.0
O O175 1 0.00077300 0.00011100 0.83778300 1.0
O O176 1 0.66221700 0.99922700 0.50011100 1.0
O O177 1 0.16221700 0.50077300 0.49988900 1.0
O O178 1 0.33778300 0.49922700 0.99988900 1.0
O O179 1 0.83778300 0.00077300 0.00011100 1.0
O O180 1 0.49988900 0.33778300 0.00077300 1.0
O O181 1 0.50011100 0.83778300 0.49922700 1.0
O O182 1 0.00011100 0.66221700 0.50077300 1.0
O O183 1 0.99988900 0.16221700 0.99922700 1.0
O O184 1 0.00077300 0.49988900 0.33778300 1.0
O O185 1 0.49922700 0.50011100 0.83778300 1.0
O O186 1 0.50077300 0.00011100 0.66221700 1.0
O O187 1 0.99922700 0.99988900 0.16221700 1.0
O O188 1 0.33778300 0.00077300 0.49988900 1.0
O O189 1 0.83778300 0.49922700 0.50011100 1.0
O O190 1 0.66221700 0.50077300 0.00011100 1.0
O O191 1 0.16221700 0.99922700 0.99988900 1.0
