KCu7TeS5ClO24
高熵材料 HEAMP-ID: mp-653840 · 空间群: P4/ncc (#130)
基础信息
化学式
KCu7TeS5ClO24
MP-ID
mp-653840
元素数
6
位点数
156
密度
3.8450
g/cm³
体积
2,057.94
ų
晶胞参数 a
9.9471
Å
晶胞参数 b
9.9471
Å
晶胞参数 c
20.7988
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4/ncc
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tP
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 |
|---|---|---|---|
| 8.50 | 10.3994 | 100.0 | (0,0,2) |
| 12.31 | 7.1883 | 25.2 | (1,0,2) |
| 12.59 | 7.0337 | 37.0 | (1,1,0) |
| 15.21 | 5.8262 | 2.9 | (1,1,2) |
| 17.05 | 5.1997 | 1.7 | (0,0,4) |
| 19.26 | 4.6081 | 35.0 | (1,0,4) |
| 20.42 | 4.3501 | 2.2 | (2,1,1) |
| 21.25 | 4.1812 | 1.1 | (1,1,4) |
| 21.73 | 4.0900 | 14.2 | (2,1,2) |
| 24.77 | 3.5941 | 33.9 | (2,0,4) |
| 25.33 | 3.5168 | 26.9 | (2,2,0) |
| 25.70 | 3.4665 | 12.9 | (0,0,6) |
| 26.76 | 3.3315 | 5.6 | (2,2,2) |
| 27.24 | 3.2734 | 7.3 | (1,0,6) |
| 28.25 | 3.1590 | 17.0 | (3,0,2) |
| 28.37 | 3.1456 | 3.3 | (3,1,0) |
| 28.70 | 3.1102 | 10.0 | (3,1,1) |
| 28.71 | 3.1094 | 6.3 | (1,1,6) |
| 29.40 | 3.0383 | 3.2 | (2,1,5) |
| 30.69 | 2.9131 | 77.1 | (2,2,4) |
| 31.22 | 2.8645 | 5.3 | (3,1,3) |
| 31.46 | 2.8439 | 1.4 | (2,0,6) |
| 33.29 | 2.6914 | 1.4 | (3,1,4) |
| 33.61 | 2.6666 | 26.4 | (3,2,2) |
能量属性
形成能/原子
-1.50105
eV/atom
能量/原子
-5.96915
eV/atom
凸包距离
0.0084
eV/atom
未修正能量
-5.5464
eV/atom
体积/原子
13.19
ų
c/a 比
2.0909
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
20.2314
μB
磁有序
FiM
磁性位点数
44
磁化强度/体积
0.009830
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 · 0.615
元素家族
Metalloid-Nonmetal
溶质分数
0.385
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
1.1522
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.5797
J/mol·K
Ω 参数
1.6975
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
42.611%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.7065
越小混合越稳定
VEC
5.462
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-2.025
kJ/mol 且负值为放热混合
熵归一化
0.6431
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-653840
参考引用
The crystal structure and related material properties of KCu7TeS5ClO24 were obtained from the Materials Project database (MP-ID: mp-653840, 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_KCu7TeS5ClO24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.94712500
_cell_length_b 9.94712500
_cell_length_c 20.79878100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCu7TeS5ClO24
_chemical_formula_sum 'K4 Cu28 Te4 S20 Cl4 O96'
_cell_volume 2057.94153761
_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
K K0 1 0.50000000 0.50000000 0.75000000 1.0
K K1 1 0.50000000 0.50000000 0.25000000 1.0
K K2 1 0.00000000 0.00000000 0.75000000 1.0
K K3 1 0.00000000 0.00000000 0.25000000 1.0
Cu Cu4 1 0.76626500 0.47609700 0.10491400 1.0
Cu Cu5 1 0.00000000 0.50000000 0.80079200 1.0
Cu Cu6 1 0.47609700 0.23373500 0.89508600 1.0
Cu Cu7 1 0.25000000 0.75000000 0.00000000 1.0
Cu Cu8 1 0.52390300 0.76626500 0.89508600 1.0
Cu Cu9 1 0.00000000 0.50000000 0.30079200 1.0
Cu Cu10 1 0.50000000 0.00000000 0.69920800 1.0
Cu Cu11 1 0.23373500 0.52390300 0.10491400 1.0
Cu Cu12 1 0.75000000 0.25000000 0.50000000 1.0
Cu Cu13 1 0.47609700 0.76626500 0.39508600 1.0
Cu Cu14 1 0.25000000 0.25000000 0.50000000 1.0
Cu Cu15 1 0.02390300 0.26626500 0.10491400 1.0
Cu Cu16 1 0.26626500 0.02390300 0.39508600 1.0
Cu Cu17 1 0.23373500 0.47609700 0.60491400 1.0
Cu Cu18 1 0.75000000 0.75000000 0.00000000 1.0
Cu Cu19 1 0.73373500 0.97609700 0.39508600 1.0
Cu Cu20 1 0.25000000 0.75000000 0.50000000 1.0
Cu Cu21 1 0.52390300 0.23373500 0.39508600 1.0
Cu Cu22 1 0.02390300 0.73373500 0.60491400 1.0
Cu Cu23 1 0.75000000 0.25000000 0.00000000 1.0
Cu Cu24 1 0.26626500 0.97609700 0.89508600 1.0
Cu Cu25 1 0.50000000 0.00000000 0.19920800 1.0
Cu Cu26 1 0.75000000 0.75000000 0.50000000 1.0
Cu Cu27 1 0.25000000 0.25000000 0.00000000 1.0
Cu Cu28 1 0.97609700 0.73373500 0.10491400 1.0
Cu Cu29 1 0.97609700 0.26626500 0.60491400 1.0
Cu Cu30 1 0.76626500 0.52390300 0.60491400 1.0
Cu Cu31 1 0.73373500 0.02390300 0.89508600 1.0
Te Te32 1 0.00000000 0.50000000 0.00242300 1.0
Te Te33 1 0.00000000 0.50000000 0.50242300 1.0
Te Te34 1 0.50000000 0.00000000 0.99757700 1.0
Te Te35 1 0.50000000 0.00000000 0.49757700 1.0
S S36 1 0.81725100 0.25660800 0.35273600 1.0
S S37 1 0.68274900 0.24339200 0.64726400 1.0
S S38 1 0.24339200 0.31725100 0.35273600 1.0
S S39 1 0.74339200 0.81725100 0.64726400 1.0
S S40 1 0.75660800 0.31725100 0.85273600 1.0
S S41 1 0.75660800 0.68274900 0.35273600 1.0
S S42 1 0.25660800 0.81725100 0.14726400 1.0
S S43 1 0.50000000 0.50000000 0.00000000 1.0
S S44 1 0.24339200 0.68274900 0.85273600 1.0
S S45 1 0.31725100 0.75660800 0.64726400 1.0
S S46 1 0.50000000 0.50000000 0.50000000 1.0
S S47 1 0.74339200 0.18274900 0.14726400 1.0
S S48 1 0.18274900 0.25660800 0.85273600 1.0
S S49 1 0.25660800 0.18274900 0.64726400 1.0
S S50 1 0.00000000 0.00000000 0.00000000 1.0
S S51 1 0.68274900 0.75660800 0.14726400 1.0
S S52 1 0.00000000 0.00000000 0.50000000 1.0
S S53 1 0.18274900 0.74339200 0.35273600 1.0
S S54 1 0.81725100 0.74339200 0.85273600 1.0
S S55 1 0.31725100 0.24339200 0.14726400 1.0
Cl Cl56 1 0.50000000 0.00000000 0.82256500 1.0
Cl Cl57 1 0.50000000 0.00000000 0.32256500 1.0
Cl Cl58 1 0.00000000 0.50000000 0.17743500 1.0
Cl Cl59 1 0.00000000 0.50000000 0.67743500 1.0
O O60 1 0.85317000 0.29526500 0.42056100 1.0
O O61 1 0.66511000 0.60822300 0.15618600 1.0
O O62 1 0.33489000 0.39177700 0.15618600 1.0
O O63 1 0.59510300 0.42101100 0.04043600 1.0
O O64 1 0.41318800 0.82012200 0.69233500 1.0
O O65 1 0.29526500 0.14683000 0.57943900 1.0
O O66 1 0.17683800 0.20324900 0.16213300 1.0
O O67 1 0.58681200 0.82012200 0.19233500 1.0
O O68 1 0.67683800 0.29675100 0.33786700 1.0
O O69 1 0.35317000 0.20473500 0.07943900 1.0
O O70 1 0.16511000 0.89177700 0.34381400 1.0
O O71 1 0.09510300 0.92101100 0.95956400 1.0
O O72 1 0.83489000 0.89177700 0.84381400 1.0
O O73 1 0.70473500 0.14683000 0.07943900 1.0
O O74 1 0.17683800 0.79675100 0.66213300 1.0
O O75 1 0.17987800 0.58681200 0.80766500 1.0
O O76 1 0.70473500 0.85317000 0.57943900 1.0
O O77 1 0.82316200 0.79675100 0.16213300 1.0
O O78 1 0.85910600 0.61494300 0.04940900 1.0
O O79 1 0.90489700 0.07898900 0.95956400 1.0
O O80 1 0.35910600 0.11494300 0.95059100 1.0
O O81 1 0.29675100 0.67683800 0.16213300 1.0
O O82 1 0.14089400 0.61494300 0.54940900 1.0
O O83 1 0.64683000 0.20473500 0.57943900 1.0
O O84 1 0.61494300 0.14089400 0.95059100 1.0
O O85 1 0.08681200 0.67987800 0.30766500 1.0
O O86 1 0.40489700 0.42101100 0.54043600 1.0
O O87 1 0.89177700 0.16511000 0.15618600 1.0
O O88 1 0.32012200 0.08681200 0.69233500 1.0
O O89 1 0.16511000 0.10822300 0.84381400 1.0
O O90 1 0.39177700 0.66511000 0.84381400 1.0
O O91 1 0.70324900 0.67683800 0.66213300 1.0
O O92 1 0.79526500 0.35317000 0.92056100 1.0
O O93 1 0.07898900 0.90489700 0.54043600 1.0
O O94 1 0.33489000 0.60822300 0.65618600 1.0
O O95 1 0.20473500 0.64683000 0.92056100 1.0
O O96 1 0.82012200 0.41318800 0.80766500 1.0
O O97 1 0.08681200 0.32012200 0.80766500 1.0
O O98 1 0.79675100 0.82316200 0.33786700 1.0
O O99 1 0.10822300 0.83489000 0.15618600 1.0
O O100 1 0.82012200 0.58681200 0.30766500 1.0
O O101 1 0.20473500 0.35317000 0.42056100 1.0
O O102 1 0.88505700 0.35910600 0.04940900 1.0
O O103 1 0.32316200 0.29675100 0.83786700 1.0
O O104 1 0.79675100 0.17683800 0.83786700 1.0
O O105 1 0.11494300 0.64089400 0.04940900 1.0
O O106 1 0.67987800 0.08681200 0.19233500 1.0
O O107 1 0.58681200 0.17987800 0.69233500 1.0
O O108 1 0.29526500 0.85317000 0.07943900 1.0
O O109 1 0.61494300 0.85910600 0.45059100 1.0
O O110 1 0.79526500 0.64683000 0.42056100 1.0
O O111 1 0.40489700 0.57898900 0.04043600 1.0
O O112 1 0.35910600 0.88505700 0.45059100 1.0
O O113 1 0.64683000 0.79526500 0.07943900 1.0
O O114 1 0.10822300 0.16511000 0.65618600 1.0
O O115 1 0.38505700 0.14089400 0.45059100 1.0
O O116 1 0.67987800 0.91318800 0.69233500 1.0
O O117 1 0.14683000 0.70473500 0.42056100 1.0
O O118 1 0.17987800 0.41318800 0.30766500 1.0
O O119 1 0.14683000 0.29526500 0.92056100 1.0
O O120 1 0.60822300 0.33489000 0.84381400 1.0
O O121 1 0.85910600 0.38505700 0.54940900 1.0
O O122 1 0.11494300 0.35910600 0.54940900 1.0
O O123 1 0.38505700 0.85910600 0.95059100 1.0
O O124 1 0.64089400 0.11494300 0.45059100 1.0
O O125 1 0.60822300 0.66511000 0.34381400 1.0
O O126 1 0.14089400 0.38505700 0.04940900 1.0
O O127 1 0.20324900 0.82316200 0.83786700 1.0
O O128 1 0.90489700 0.92101100 0.45956400 1.0
O O129 1 0.20324900 0.17683800 0.33786700 1.0
O O130 1 0.32316200 0.70324900 0.33786700 1.0
O O131 1 0.39177700 0.33489000 0.34381400 1.0
O O132 1 0.57898900 0.59510300 0.95956400 1.0
O O133 1 0.59510300 0.57898900 0.54043600 1.0
O O134 1 0.83489000 0.10822300 0.34381400 1.0
O O135 1 0.42101100 0.40489700 0.95956400 1.0
O O136 1 0.82316200 0.20324900 0.66213300 1.0
O O137 1 0.64089400 0.88505700 0.95059100 1.0
O O138 1 0.91318800 0.67987800 0.80766500 1.0
O O139 1 0.89177700 0.83489000 0.65618600 1.0
O O140 1 0.57898900 0.40489700 0.45956400 1.0
O O141 1 0.35317000 0.79526500 0.57943900 1.0
O O142 1 0.42101100 0.59510300 0.45956400 1.0
O O143 1 0.91318800 0.32012200 0.30766500 1.0
O O144 1 0.67683800 0.70324900 0.83786700 1.0
O O145 1 0.70324900 0.32316200 0.16213300 1.0
O O146 1 0.92101100 0.90489700 0.04043600 1.0
O O147 1 0.92101100 0.09510300 0.54043600 1.0
O O148 1 0.41318800 0.17987800 0.19233500 1.0
O O149 1 0.29675100 0.32316200 0.66213300 1.0
O O150 1 0.85317000 0.70473500 0.92056100 1.0
O O151 1 0.66511000 0.39177700 0.65618600 1.0
O O152 1 0.32012200 0.91318800 0.19233500 1.0
O O153 1 0.88505700 0.64089400 0.54940900 1.0
O O154 1 0.09510300 0.07898900 0.45956400 1.0
O O155 1 0.07898900 0.09510300 0.04043600 1.0
