SrCu(TeO3)2
高熵材料 HEAMP-ID: mp-557970 · 空间群: P4_132 (#213)
基础信息
化学式
SrCu(TeO3)2
MP-ID
mp-557970
元素数
4
位点数
120
密度
4.9691
g/cm³
体积
2,014.50
ų
晶胞参数 a
12.6296
Å
晶胞参数 b
12.6296
Å
晶胞参数 c
12.6296
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4_132
点群
432
晶体系统
Cubic
Bravais 格子
cP
稳定性
No
堆积分数
0.5236
能量属性
形成能/原子
-1.82934
eV/atom
能量/原子
-6.00594
eV/atom
凸包距离
0.0114
eV/atom
未修正能量
-5.5937
eV/atom
体积/原子
16.79
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
0.0104
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
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 · 0.600
元素家族
Metalloid-Nonmetal
溶质分数
0.400
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
1.0889
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.0531
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
50.060%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8752
越小混合越稳定
VEC
4.500
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
0.7855
固溶体倾向
0
相趋势
IM
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-557970
参考引用
The crystal structure and related material properties of SrCu(TeO3)2 were obtained from the Materials Project database (MP-ID: mp-557970, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_SrCu(TeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.62958300
_cell_length_b 12.62958300
_cell_length_c 12.62958300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCu(TeO3)2
_chemical_formula_sum 'Sr12 Cu12 Te24 O72'
_cell_volume 2014.49889795
_cell_formula_units_Z 12
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
Sr Sr0 1 0.69555800 0.69555800 0.69555800 1.0
Sr Sr1 1 0.80444200 0.30444200 0.19555800 1.0
Sr Sr2 1 0.44555800 0.94555800 0.55444200 1.0
Sr Sr3 1 0.94555800 0.55444200 0.44555800 1.0
Sr Sr4 1 0.55444200 0.44555800 0.94555800 1.0
Sr Sr5 1 0.12500000 0.37500000 0.62500000 1.0
Sr Sr6 1 0.05444200 0.05444200 0.05444200 1.0
Sr Sr7 1 0.30444200 0.19555800 0.80444200 1.0
Sr Sr8 1 0.37500000 0.62500000 0.12500000 1.0
Sr Sr9 1 0.62500000 0.12500000 0.37500000 1.0
Sr Sr10 1 0.87500000 0.87500000 0.87500000 1.0
Sr Sr11 1 0.19555800 0.80444200 0.30444200 1.0
Cu Cu12 1 0.77411700 0.02411700 0.12500000 1.0
Cu Cu13 1 0.52411700 0.37500000 0.22588300 1.0
Cu Cu14 1 0.47588300 0.87500000 0.27411700 1.0
Cu Cu15 1 0.02411700 0.12500000 0.77411700 1.0
Cu Cu16 1 0.97588300 0.62500000 0.72588300 1.0
Cu Cu17 1 0.27411700 0.47588300 0.87500000 1.0
Cu Cu18 1 0.37500000 0.22588300 0.52411700 1.0
Cu Cu19 1 0.62500000 0.72588300 0.97588300 1.0
Cu Cu20 1 0.22588300 0.52411700 0.37500000 1.0
Cu Cu21 1 0.72588300 0.97588300 0.62500000 1.0
Cu Cu22 1 0.12500000 0.77411700 0.02411700 1.0
Cu Cu23 1 0.87500000 0.27411700 0.47588300 1.0
Te Te24 1 0.57913200 0.93939800 0.83748100 1.0
Te Te25 1 0.93939800 0.83748100 0.57913200 1.0
Te Te26 1 0.58748100 0.18939800 0.67086800 1.0
Te Te27 1 0.56060200 0.16251900 0.07913200 1.0
Te Te28 1 0.82913200 0.41251900 0.68939800 1.0
Te Te29 1 0.83748100 0.57913200 0.93939800 1.0
Te Te30 1 0.07913200 0.56060200 0.16251900 1.0
Te Te31 1 0.91251900 0.81060200 0.17086800 1.0
Te Te32 1 0.67086800 0.58748100 0.18939800 1.0
Te Te33 1 0.42086800 0.43939800 0.66251900 1.0
Te Te34 1 0.41251900 0.68939800 0.82913200 1.0
Te Te35 1 0.43939800 0.66251900 0.42086800 1.0
Te Te36 1 0.92086800 0.06060200 0.33748100 1.0
Te Te37 1 0.06060200 0.33748100 0.92086800 1.0
Te Te38 1 0.68939800 0.82913200 0.41251900 1.0
Te Te39 1 0.31060200 0.32913200 0.08748100 1.0
Te Te40 1 0.16251900 0.07913200 0.56060200 1.0
Te Te41 1 0.33748100 0.92086800 0.06060200 1.0
Te Te42 1 0.81060200 0.17086800 0.91251900 1.0
Te Te43 1 0.66251900 0.42086800 0.43939800 1.0
Te Te44 1 0.18939800 0.67086800 0.58748100 1.0
Te Te45 1 0.17086800 0.91251900 0.81060200 1.0
Te Te46 1 0.32913200 0.08748100 0.31060200 1.0
Te Te47 1 0.08748100 0.31060200 0.32913200 1.0
O O48 1 0.77223700 0.93685500 0.48415400 1.0
O O49 1 0.37836100 0.57790500 0.92929600 1.0
O O50 1 0.13111200 0.22128000 0.98021700 1.0
O O51 1 0.62163900 0.07790500 0.57070400 1.0
O O52 1 0.81314500 0.97776300 0.26584600 1.0
O O53 1 0.87163900 0.67929600 0.82790500 1.0
O O54 1 0.92929600 0.37836100 0.57790500 1.0
O O55 1 0.36888800 0.77872000 0.48021700 1.0
O O56 1 0.92209500 0.07070400 0.87836100 1.0
O O57 1 0.42929600 0.12163900 0.42209500 1.0
O O58 1 0.76978300 0.52872000 0.61888800 1.0
O O59 1 0.73415400 0.31314500 0.52223700 1.0
O O60 1 0.11888800 0.73021700 0.47128000 1.0
O O61 1 0.26584600 0.81314500 0.97776300 1.0
O O62 1 0.52872000 0.61888800 0.76978300 1.0
O O63 1 0.86888800 0.72128000 0.51978300 1.0
O O64 1 0.38111200 0.26978300 0.97128000 1.0
O O65 1 0.93685500 0.48415400 0.77223700 1.0
O O66 1 0.18685500 0.47776300 0.23415400 1.0
O O67 1 0.27872000 0.01978300 0.63111200 1.0
O O68 1 0.97776300 0.26584600 0.81314500 1.0
O O69 1 0.73021700 0.47128000 0.11888800 1.0
O O70 1 0.57790500 0.92929600 0.37836100 1.0
O O71 1 0.42209500 0.42929600 0.12163900 1.0
O O72 1 0.23415400 0.18685500 0.47776300 1.0
O O73 1 0.37163900 0.82070400 0.17209500 1.0
O O74 1 0.56314500 0.51584600 0.27223700 1.0
O O75 1 0.23021700 0.02872000 0.88111200 1.0
O O76 1 0.06314500 0.98415400 0.72776300 1.0
O O77 1 0.17209500 0.37163900 0.82070400 1.0
O O78 1 0.02223700 0.76584600 0.68685500 1.0
O O79 1 0.12163900 0.42209500 0.42929600 1.0
O O80 1 0.22128000 0.98021700 0.13111200 1.0
O O81 1 0.27223700 0.56314500 0.51584600 1.0
O O82 1 0.72128000 0.51978300 0.86888800 1.0
O O83 1 0.26978300 0.97128000 0.38111200 1.0
O O84 1 0.77872000 0.48021700 0.36888800 1.0
O O85 1 0.07070400 0.87836100 0.92209500 1.0
O O86 1 0.01978300 0.63111200 0.27872000 1.0
O O87 1 0.31314500 0.52223700 0.73415400 1.0
O O88 1 0.98021700 0.13111200 0.22128000 1.0
O O89 1 0.02872000 0.88111200 0.23021700 1.0
O O90 1 0.17929600 0.67209500 0.12836100 1.0
O O91 1 0.72776300 0.06314500 0.98415400 1.0
O O92 1 0.43685500 0.01584600 0.22776300 1.0
O O93 1 0.68685500 0.02223700 0.76584600 1.0
O O94 1 0.52223700 0.73415400 0.31314500 1.0
O O95 1 0.61888800 0.76978300 0.52872000 1.0
O O96 1 0.22776300 0.43685500 0.01584600 1.0
O O97 1 0.32790500 0.62836100 0.32070400 1.0
O O98 1 0.01584600 0.22776300 0.43685500 1.0
O O99 1 0.32070400 0.32790500 0.62836100 1.0
O O100 1 0.07790500 0.57070400 0.62163900 1.0
O O101 1 0.47776300 0.23415400 0.18685500 1.0
O O102 1 0.63111200 0.27872000 0.01978300 1.0
O O103 1 0.82070400 0.17209500 0.37163900 1.0
O O104 1 0.67209500 0.12836100 0.17929600 1.0
O O105 1 0.62836100 0.32070400 0.32790500 1.0
O O106 1 0.51978300 0.86888800 0.72128000 1.0
O O107 1 0.57070400 0.62163900 0.07790500 1.0
O O108 1 0.47128000 0.11888800 0.73021700 1.0
O O109 1 0.97128000 0.38111200 0.26978300 1.0
O O110 1 0.67929600 0.82790500 0.87163900 1.0
O O111 1 0.98415400 0.72776300 0.06314500 1.0
O O112 1 0.87836100 0.92209500 0.07070400 1.0
O O113 1 0.88111200 0.23021700 0.02872000 1.0
O O114 1 0.82790500 0.87163900 0.67929600 1.0
O O115 1 0.51584600 0.27223700 0.56314500 1.0
O O116 1 0.48021700 0.36888800 0.77872000 1.0
O O117 1 0.12836100 0.17929600 0.67209500 1.0
O O118 1 0.48415400 0.77223700 0.93685500 1.0
O O119 1 0.76584600 0.68685500 0.02223700 1.0
