Cs4Sr3(PO3)12
高熵材料 HEAMP-ID: mp-1203903 · 空间群: I-43d (#220)
基础信息
化学式
Cs4Sr3(PO3)12
MP-ID
mp-1203903
元素数
4
位点数
110
密度
2.9544
g/cm³
体积
1,958.36
ų
晶胞参数 a
13.6512
Å
晶胞参数 b
13.6512
Å
晶胞参数 c
13.6512
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
I-43d
点群
-43m
晶体系统
Cubic
Bravais 格子
cI
稳定性
Yes
堆积分数
0.6802
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 |
|---|---|---|---|
| 13.76 | 6.4353 | 7.7 | (1,1,0) |
| 15.90 | 5.5731 | 7.9 | (2,0,0) |
| 17.79 | 4.9847 | 8.7 | (2,1,-1) |
| 21.09 | 4.2129 | 100.0 | (2,1,0) |
| 22.56 | 3.9408 | 55.2 | (2,2,-2) |
| 25.27 | 3.5247 | 5.6 | (3,1,-1) |
| 26.52 | 3.3607 | 14.0 | (2,1,1) |
| 27.73 | 3.2176 | 2.6 | (2,2,0) |
| 28.88 | 3.0914 | 49.0 | (3,1,0) |
| 31.08 | 2.8779 | 43.1 | (3,2,-1) |
| 32.12 | 2.7865 | 18.6 | (4,0,0) |
| 33.14 | 2.7033 | 11.9 | (2,2,1) |
| 35.09 | 2.5571 | 30.6 | (3,2,0) |
| 36.04 | 2.4924 | 2.6 | (4,2,-2) |
| 36.96 | 2.4323 | 2.3 | (4,1,0) |
| 38.74 | 2.3241 | 22.1 | (4,2,-1) |
| 39.61 | 2.2752 | 13.8 | (2,2,2) |
| 40.46 | 2.2292 | 9.1 | (3,2,1) |
| 42.13 | 2.1451 | 22.3 | (4,1,1) |
| 42.94 | 2.1064 | 4.9 | (4,2,0) |
| 43.74 | 2.0698 | 1.5 | (5,2,-2) |
| 45.30 | 2.0019 | 23.7 | (5,1,0) |
| 46.07 | 1.9704 | 8.7 | (4,4,-4) |
| 46.82 | 1.9403 | 1.5 | (3,2,2) |
能量属性
形成能/原子
-2.76565
eV/atom
能量/原子
-7.34422
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-6.8946
eV/atom
体积/原子
17.80
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
No
总磁矩
3.9828
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.002030
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 · 0.655
元素家族
Metalloid-Nonmetal
溶质分数
0.345
间隙分数
0.218
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9589
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.9719
J/mol·K
Ω 参数
0.0000
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
62.900%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9101
越小混合越稳定
VEC
3.891
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.000
kJ/mol 且负值为放热混合
熵归一化
0.6917
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-1203903
参考引用
The crystal structure and related material properties of Cs4Sr3(PO3)12 were obtained from the Materials Project database (MP-ID: mp-1203903, 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_Cs4Sr3(PO3)12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.65121733
_cell_length_b 13.65121733
_cell_length_c 13.65121733
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs4Sr3(PO3)12
_chemical_formula_sum 'Cs8 Sr6 P24 O72'
_cell_volume 1958.35874424
_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
Cs Cs0 1 0.23234900 0.50000000 0.00000000 1.0
Cs Cs1 1 0.50000000 0.00000000 0.23234900 1.0
Cs Cs2 1 0.00000000 0.23234900 0.50000000 1.0
Cs Cs3 1 0.26765100 0.26765100 0.26765100 1.0
Cs Cs4 1 0.50000000 0.00000000 0.73234900 1.0
Cs Cs5 1 0.73234900 0.50000000 0.00000000 1.0
Cs Cs6 1 0.00000000 0.73234900 0.50000000 1.0
Cs Cs7 1 0.76765100 0.76765100 0.76765100 1.0
Sr Sr8 1 0.37500000 0.25000000 0.62500000 1.0
Sr Sr9 1 0.12500000 0.75000000 0.87500000 1.0
Sr Sr10 1 0.25000000 0.62500000 0.37500000 1.0
Sr Sr11 1 0.75000000 0.87500000 0.12500000 1.0
Sr Sr12 1 0.62500000 0.37500000 0.25000000 1.0
Sr Sr13 1 0.87500000 0.12500000 0.75000000 1.0
P P14 1 0.17991000 0.76007100 0.17513800 1.0
P P15 1 0.41506800 0.73992900 0.91983900 1.0
P P16 1 0.08493200 0.00477200 0.32486200 1.0
P P17 1 0.32009000 0.49522800 0.58016100 1.0
P P18 1 0.67513800 0.26007100 0.67991000 1.0
P P19 1 0.41983900 0.23992900 0.91506800 1.0
P P20 1 0.82486200 0.50477200 0.58493200 1.0
P P21 1 0.08016100 0.99522800 0.82009000 1.0
P P22 1 0.76007100 0.17513800 0.17991000 1.0
P P23 1 0.73992900 0.91983900 0.41506800 1.0
P P24 1 0.00477200 0.32486200 0.08493200 1.0
P P25 1 0.49522800 0.58016100 0.32009000 1.0
P P26 1 0.26007100 0.67991000 0.67513800 1.0
P P27 1 0.23992900 0.91506800 0.41983900 1.0
P P28 1 0.50477200 0.58493200 0.82486200 1.0
P P29 1 0.99522800 0.82009000 0.08016100 1.0
P P30 1 0.17513800 0.17991000 0.76007100 1.0
P P31 1 0.91983900 0.41506800 0.73992900 1.0
P P32 1 0.32486200 0.08493200 0.00477200 1.0
P P33 1 0.58016100 0.32009000 0.49522800 1.0
P P34 1 0.67991000 0.67513800 0.26007100 1.0
P P35 1 0.91506800 0.41983900 0.23992900 1.0
P P36 1 0.58493200 0.82486200 0.50477200 1.0
P P37 1 0.82009000 0.08016100 0.99522800 1.0
O O38 1 0.95448800 0.19624100 0.08139100 1.0
O O39 1 0.88515000 0.30375900 0.25824800 1.0
O O40 1 0.61485000 0.87309800 0.41860900 1.0
O O41 1 0.54551200 0.62690200 0.24175200 1.0
O O42 1 0.58139100 0.69624100 0.45448800 1.0
O O43 1 0.75824800 0.80375900 0.38515000 1.0
O O44 1 0.91860900 0.37309800 0.11485000 1.0
O O45 1 0.74175200 0.12690200 0.04551200 1.0
O O46 1 0.19624100 0.08139100 0.95448800 1.0
O O47 1 0.30375900 0.25824800 0.88515000 1.0
O O48 1 0.87309800 0.41860900 0.61485000 1.0
O O49 1 0.62690200 0.24175200 0.54551200 1.0
O O50 1 0.69624100 0.45448800 0.58139100 1.0
O O51 1 0.80375900 0.38515000 0.75824800 1.0
O O52 1 0.37309800 0.11485000 0.91860900 1.0
O O53 1 0.12690200 0.04551200 0.74175200 1.0
O O54 1 0.08139100 0.95448800 0.19624100 1.0
O O55 1 0.25824800 0.88515000 0.30375900 1.0
O O56 1 0.41860900 0.61485000 0.87309800 1.0
O O57 1 0.24175200 0.54551200 0.62690200 1.0
O O58 1 0.45448800 0.58139100 0.69624100 1.0
O O59 1 0.38515000 0.75824800 0.80375900 1.0
O O60 1 0.11485000 0.91860900 0.37309800 1.0
O O61 1 0.04551200 0.74175200 0.12690200 1.0
O O62 1 0.13064400 0.40146100 0.18884600 1.0
O O63 1 0.78738400 0.09853900 0.22918200 1.0
O O64 1 0.71261600 0.94179800 0.31115400 1.0
O O65 1 0.36935600 0.55820200 0.27081800 1.0
O O66 1 0.68884600 0.90146100 0.63064400 1.0
O O67 1 0.72918200 0.59853900 0.28738400 1.0
O O68 1 0.81115400 0.44179800 0.21261600 1.0
O O69 1 0.77081800 0.05820200 0.86935600 1.0
O O70 1 0.40146100 0.18884600 0.13064400 1.0
O O71 1 0.09853900 0.22918200 0.78738400 1.0
O O72 1 0.94179800 0.31115400 0.71261600 1.0
O O73 1 0.55820200 0.27081800 0.36935600 1.0
O O74 1 0.90146100 0.63064400 0.68884600 1.0
O O75 1 0.59853900 0.28738400 0.72918200 1.0
O O76 1 0.44179800 0.21261600 0.81115400 1.0
O O77 1 0.05820200 0.86935600 0.77081800 1.0
O O78 1 0.18884600 0.13064400 0.40146100 1.0
O O79 1 0.22918200 0.78738400 0.09853900 1.0
O O80 1 0.31115400 0.71261600 0.94179800 1.0
O O81 1 0.27081800 0.36935600 0.55820200 1.0
O O82 1 0.63064400 0.68884600 0.90146100 1.0
O O83 1 0.28738400 0.72918200 0.59853900 1.0
O O84 1 0.21261600 0.81115400 0.44179800 1.0
O O85 1 0.86935600 0.77081800 0.05820200 1.0
O O86 1 0.69377900 0.15649800 0.67529600 1.0
O O87 1 0.51879700 0.34350200 0.03728100 1.0
O O88 1 0.98120300 0.01848300 0.82470400 1.0
O O89 1 0.80622100 0.48151700 0.46271900 1.0
O O90 1 0.17529600 0.65649800 0.19377900 1.0
O O91 1 0.53728100 0.84350200 0.01879700 1.0
O O92 1 0.32470400 0.51848300 0.48120300 1.0
O O93 1 0.96271900 0.98151700 0.30622100 1.0
O O94 1 0.15649800 0.67529600 0.69377900 1.0
O O95 1 0.34350200 0.03728100 0.51879700 1.0
O O96 1 0.01848300 0.82470400 0.98120300 1.0
O O97 1 0.48151700 0.46271900 0.80622100 1.0
O O98 1 0.65649800 0.19377900 0.17529600 1.0
O O99 1 0.84350200 0.01879700 0.53728100 1.0
O O100 1 0.51848300 0.48120300 0.32470400 1.0
O O101 1 0.98151700 0.30622100 0.96271900 1.0
O O102 1 0.67529600 0.69377900 0.15649800 1.0
O O103 1 0.03728100 0.51879700 0.34350200 1.0
O O104 1 0.82470400 0.98120300 0.01848300 1.0
O O105 1 0.46271900 0.80622100 0.48151700 1.0
O O106 1 0.19377900 0.17529600 0.65649800 1.0
O O107 1 0.01879700 0.53728100 0.84350200 1.0
O O108 1 0.48120300 0.32470400 0.51848300 1.0
O O109 1 0.30622100 0.96271900 0.98151700 1.0
