Ce20Ti11(S22O3)2
高熵材料 HEAMP-ID: mp-651710 · 空间群: Pmmn (#59)
基础信息
化学式
Ce20Ti11(S22O3)2
MP-ID
mp-651710
元素数
4
位点数
162
密度
4.9031
g/cm³
体积
3,275.43
ų
晶胞参数 a
10.3111
Å
晶胞参数 b
14.1553
Å
晶胞参数 c
22.4411
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pmmn
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
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 |
|---|---|---|---|
| 7.38 | 11.9725 | 3.4 | (0,1,1) |
| 9.44 | 9.3694 | 5.4 | (1,0,1) |
| 10.61 | 8.3344 | 1.1 | (1,1,0) |
| 11.66 | 7.5923 | 2.8 | (1,0,2) |
| 12.51 | 7.0776 | 4.5 | (0,2,0) |
| 13.39 | 6.6137 | 2.1 | (0,1,3) |
| 14.80 | 5.9862 | 2.8 | (0,2,2) |
| 15.18 | 5.8352 | 4.8 | (1,2,0) |
| 15.80 | 5.6103 | 2.0 | (0,0,4) |
| 17.13 | 5.1770 | 8.4 | (1,2,2) |
| 17.20 | 5.1556 | 4.2 | (2,0,0) |
| 17.65 | 5.0247 | 28.1 | (2,0,1) |
| 18.00 | 4.9280 | 15.2 | (1,0,4) |
| 18.31 | 4.8443 | 9.3 | (2,1,0) |
| 18.94 | 4.6847 | 3.7 | (2,0,2) |
| 19.07 | 4.6541 | 3.7 | (1,1,4) |
| 19.22 | 4.6175 | 21.2 | (0,3,1) |
| 19.29 | 4.6009 | 1.7 | (1,2,3) |
| 19.96 | 4.4475 | 2.4 | (2,1,2) |
| 20.20 | 4.3966 | 10.0 | (0,2,4) |
| 20.70 | 4.2905 | 12.9 | (1,3,0) |
| 20.76 | 4.2783 | 17.3 | (0,1,5) |
| 20.93 | 4.2450 | 5.8 | (2,0,3) |
| 21.32 | 4.1672 | 5.3 | (2,2,0) |
能量属性
形成能/原子
-2.28493
eV/atom
能量/原子
-7.43706
eV/atom
凸包距离
0.0001
eV/atom
未修正能量
-7.1129
eV/atom
体积/原子
20.22
ų
c/a 比
2.1764
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
31.8606
μB
磁有序
FiM
磁性位点数
48
磁化强度/体积
0.009730
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
S · 0.543
元素家族
Metalloid-Nonmetal
溶质分数
0.457
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
1.1408
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.4845
J/mol·K
Ω 参数
0.0799
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
31.029%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.7322
越小混合越稳定
VEC
4.840
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-88.096
kJ/mol 且负值为放热混合
熵归一化
0.8229
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-651710
参考引用
The crystal structure and related material properties of Ce20Ti11(S22O3)2 were obtained from the Materials Project database (MP-ID: mp-651710, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Ce20Ti11(S22O3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.31113432
_cell_length_b 14.15526049
_cell_length_c 22.44107206
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce20Ti11(S22O3)2
_chemical_formula_sum 'Ce40 Ti22 S88 O12'
_cell_volume 3275.42689246
_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
Ce Ce0 1 0.66894846 0.94568821 0.46926176 1.0
Ce Ce1 1 0.38141990 0.75000000 0.53188976 1.0
Ce Ce2 1 0.95111330 0.04019173 0.16074093 1.0
Ce Ce3 1 0.93364034 0.75000000 0.96874874 1.0
Ce Ce4 1 0.63630650 0.53681388 0.83512284 1.0
Ce Ce5 1 0.06635966 0.25000000 0.46874874 1.0
Ce Ce6 1 0.36369350 0.03681388 0.16487716 1.0
Ce Ce7 1 0.63227393 0.25000000 0.66042281 1.0
Ce Ce8 1 0.63630650 0.96318612 0.66487716 1.0
Ce Ce9 1 0.95557055 0.75000000 0.34106736 1.0
Ce Ce10 1 0.61858010 0.25000000 0.46811024 1.0
Ce Ce11 1 0.95111330 0.45980827 0.33925907 1.0
Ce Ce12 1 0.63630650 0.96318612 0.83512284 1.0
Ce Ce13 1 0.63227393 0.25000000 0.83957719 1.0
Ce Ce14 1 0.61858010 0.25000000 0.03188976 1.0
Ce Ce15 1 0.63630650 0.53681388 0.66487716 1.0
Ce Ce16 1 0.36369350 0.46318612 0.33512284 1.0
Ce Ce17 1 0.93364034 0.75000000 0.53125126 1.0
Ce Ce18 1 0.38141990 0.75000000 0.96811024 1.0
Ce Ce19 1 0.36772607 0.75000000 0.16042281 1.0
Ce Ce20 1 0.66894846 0.94568821 0.03073824 1.0
Ce Ce21 1 0.06635966 0.25000000 0.03125126 1.0
Ce Ce22 1 0.33105154 0.05431179 0.53073824 1.0
Ce Ce23 1 0.04888670 0.54019173 0.83925907 1.0
Ce Ce24 1 0.66894846 0.55431179 0.46926176 1.0
Ce Ce25 1 0.33105154 0.44568821 0.96926176 1.0
Ce Ce26 1 0.04442945 0.25000000 0.84106736 1.0
Ce Ce27 1 0.95111330 0.04019173 0.33925907 1.0
Ce Ce28 1 0.36772607 0.75000000 0.33957719 1.0
Ce Ce29 1 0.04888670 0.95980827 0.66074093 1.0
Ce Ce30 1 0.04888670 0.95980827 0.83925907 1.0
Ce Ce31 1 0.95111330 0.45980827 0.16074093 1.0
Ce Ce32 1 0.36369350 0.46318612 0.16487716 1.0
Ce Ce33 1 0.95557055 0.75000000 0.15893264 1.0
Ce Ce34 1 0.04442945 0.25000000 0.65893264 1.0
Ce Ce35 1 0.33105154 0.44568821 0.53073824 1.0
Ce Ce36 1 0.36369350 0.03681388 0.33512284 1.0
Ce Ce37 1 0.04888670 0.54019173 0.66074093 1.0
Ce Ce38 1 0.66894846 0.55431179 0.03073824 1.0
Ce Ce39 1 0.33105154 0.05431179 0.96926176 1.0
Ti Ti40 1 0.33367693 0.13397386 0.75000000 1.0
Ti Ti41 1 0.84535143 0.11637079 0.56223728 1.0
Ti Ti42 1 0.33763758 0.90174564 0.75000000 1.0
Ti Ti43 1 0.15464857 0.88362921 0.43776272 1.0
Ti Ti44 1 0.15464857 0.61637079 0.43776272 1.0
Ti Ti45 1 0.86058609 0.25000000 0.25000000 1.0
Ti Ti46 1 0.84535143 0.11637079 0.93776272 1.0
Ti Ti47 1 0.66236242 0.40174564 0.25000000 1.0
Ti Ti48 1 0.66236242 0.09825436 0.25000000 1.0
Ti Ti49 1 0.13941391 0.75000000 0.75000000 1.0
Ti Ti50 1 0.54143648 0.75000000 0.75000000 1.0
Ti Ti51 1 0.33763758 0.59825436 0.75000000 1.0
Ti Ti52 1 0.45856352 0.25000000 0.25000000 1.0
Ti Ti53 1 0.84535143 0.38362921 0.93776272 1.0
Ti Ti54 1 0.33367693 0.36602614 0.75000000 1.0
Ti Ti55 1 0.83909709 0.75000000 0.75000000 1.0
Ti Ti56 1 0.15464857 0.61637079 0.06223728 1.0
Ti Ti57 1 0.16090291 0.25000000 0.25000000 1.0
Ti Ti58 1 0.66632307 0.63397386 0.25000000 1.0
Ti Ti59 1 0.84535143 0.38362921 0.56223728 1.0
Ti Ti60 1 0.66632307 0.86602614 0.25000000 1.0
Ti Ti61 1 0.15464857 0.88362921 0.06223728 1.0
S S62 1 0.57107611 0.11562834 0.75000000 1.0
S S63 1 0.32087806 0.25000000 0.33331467 1.0
S S64 1 0.50253402 0.90988156 0.93419646 1.0
S S65 1 0.91617593 0.61362342 0.42883904 1.0
S S66 1 0.39677170 0.87948140 0.43064638 1.0
S S67 1 0.16355008 0.43624122 0.42459327 1.0
S S68 1 0.49746598 0.40988156 0.06580354 1.0
S S69 1 0.91617593 0.61362342 0.07116096 1.0
S S70 1 0.16081891 0.61829854 0.17116468 1.0
S S71 1 0.83641150 0.38091263 0.04770883 1.0
S S72 1 0.16081891 0.88170146 0.32883532 1.0
S S73 1 0.91617593 0.88637658 0.42883904 1.0
S S74 1 0.66191145 0.25000000 0.31880203 1.0
S S75 1 0.15575397 0.42276123 0.25000000 1.0
S S76 1 0.39677170 0.62051860 0.06935362 1.0
S S77 1 0.89936152 0.88468167 0.25000000 1.0
S S78 1 0.83644992 0.93624122 0.92459327 1.0
S S79 1 0.83641150 0.38091263 0.45229117 1.0
S S80 1 0.39677170 0.62051860 0.43064638 1.0
S S81 1 0.16081891 0.61829854 0.32883532 1.0
S S82 1 0.50253402 0.59011844 0.93419646 1.0
S S83 1 0.33341319 0.49054713 0.66856058 1.0
S S84 1 0.32767866 0.25000000 0.50964967 1.0
S S85 1 0.16358850 0.88091263 0.95229117 1.0
S S86 1 0.83918109 0.11829854 0.82883532 1.0
S S87 1 0.66658681 0.99054713 0.16856058 1.0
S S88 1 0.83641150 0.11908737 0.04770883 1.0
S S89 1 0.49746598 0.09011844 0.06580354 1.0
S S90 1 0.67232134 0.75000000 0.49035033 1.0
S S91 1 0.10063848 0.38468167 0.75000000 1.0
S S92 1 0.66658681 0.50945287 0.33143942 1.0
S S93 1 0.00338411 0.25000000 0.33551034 1.0
S S94 1 0.33341319 0.49054713 0.83143942 1.0
S S95 1 0.50253402 0.59011844 0.56580354 1.0
S S96 1 0.08382407 0.38637658 0.57116096 1.0
S S97 1 0.83644992 0.93624122 0.57540673 1.0
S S98 1 0.16355008 0.06375878 0.42459327 1.0
S S99 1 0.57107611 0.38437166 0.75000000 1.0
S S100 1 0.16355008 0.43624122 0.07540673 1.0
S S101 1 0.10063848 0.11531833 0.75000000 1.0
S S102 1 0.89936152 0.61531833 0.25000000 1.0
S S103 1 0.50253402 0.90988156 0.56580354 1.0
S S104 1 0.60322830 0.37948140 0.93064638 1.0
S S105 1 0.33779924 0.25000000 0.67037054 1.0
S S106 1 0.16081891 0.88170146 0.17116468 1.0
S S107 1 0.83918109 0.38170146 0.82883532 1.0
S S108 1 0.33341319 0.00945287 0.83143942 1.0
S S109 1 0.83641150 0.11908737 0.45229117 1.0
S S110 1 0.16358850 0.88091263 0.54770883 1.0
S S111 1 0.49746598 0.09011844 0.43419646 1.0
S S112 1 0.83644992 0.56375878 0.92459327 1.0
S S113 1 0.60322830 0.12051860 0.93064638 1.0
S S114 1 0.67912194 0.75000000 0.83331467 1.0
S S115 1 0.39677170 0.87948140 0.06935362 1.0
S S116 1 0.33808855 0.75000000 0.68119797 1.0
S S117 1 0.08382407 0.38637658 0.92883904 1.0
S S118 1 0.16358850 0.61908737 0.54770883 1.0
S S119 1 0.15575397 0.07723877 0.25000000 1.0
S S120 1 0.83918109 0.11829854 0.67116468 1.0
S S121 1 0.66220076 0.75000000 0.17037054 1.0
S S122 1 0.84424603 0.57723877 0.75000000 1.0
S S123 1 0.08382407 0.11362342 0.92883904 1.0
S S124 1 0.91617593 0.88637658 0.07116096 1.0
S S125 1 0.66191145 0.25000000 0.18119797 1.0
S S126 1 0.99661589 0.75000000 0.83551034 1.0
S S127 1 0.00338411 0.25000000 0.16448966 1.0
S S128 1 0.66658681 0.99054713 0.33143942 1.0
S S129 1 0.42892389 0.61562834 0.25000000 1.0
S S130 1 0.33341319 0.00945287 0.66856058 1.0
S S131 1 0.32087806 0.25000000 0.16668533 1.0
S S132 1 0.99661589 0.75000000 0.66448966 1.0
S S133 1 0.08382407 0.11362342 0.57116096 1.0
S S134 1 0.67232134 0.75000000 0.00964967 1.0
S S135 1 0.32767866 0.25000000 0.99035033 1.0
S S136 1 0.16358850 0.61908737 0.95229117 1.0
S S137 1 0.33808855 0.75000000 0.81880203 1.0
S S138 1 0.67912194 0.75000000 0.66668533 1.0
S S139 1 0.42892389 0.88437166 0.25000000 1.0
S S140 1 0.60322830 0.12051860 0.56935362 1.0
S S141 1 0.66658681 0.50945287 0.16856058 1.0
S S142 1 0.83644992 0.56375878 0.57540673 1.0
S S143 1 0.66220076 0.75000000 0.32962946 1.0
S S144 1 0.49746598 0.40988156 0.43419646 1.0
S S145 1 0.60322830 0.37948140 0.56935362 1.0
S S146 1 0.83918109 0.38170146 0.67116468 1.0
S S147 1 0.84424603 0.92276123 0.75000000 1.0
S S148 1 0.33779924 0.25000000 0.82962946 1.0
S S149 1 0.16355008 0.06375878 0.07540673 1.0
O O150 1 0.14238947 0.75000000 0.43808457 1.0
O O151 1 0.85410745 0.10933459 0.25000000 1.0
O O152 1 0.53029611 0.60848004 0.75000000 1.0
O O153 1 0.46970389 0.10848004 0.25000000 1.0
O O154 1 0.85761053 0.25000000 0.93808457 1.0
O O155 1 0.53029611 0.89151996 0.75000000 1.0
O O156 1 0.14238947 0.75000000 0.06191543 1.0
O O157 1 0.14589255 0.89066541 0.75000000 1.0
O O158 1 0.85410745 0.39066541 0.25000000 1.0
O O159 1 0.85761053 0.25000000 0.56191543 1.0
O O160 1 0.14589255 0.60933459 0.75000000 1.0
O O161 1 0.46970389 0.39151996 0.25000000 1.0
