K23Na8(CdIn4)12
高熵材料 HEAMP-ID: mp-633668 · 空间群: P6/mmm (#191)
基础信息
化学式
K23Na8(CdIn4)12
MP-ID
mp-633668
元素数
4
位点数
91
密度
4.9218
g/cm³
体积
2,680.00
ų
晶胞参数 a
17.2154
Å
晶胞参数 b
17.2154
Å
晶胞参数 c
10.4416
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6/mmm
点群
6/mmm
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
Yes
堆积分数
0.7405
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 |
|---|---|---|---|
| 5.93 | 14.9090 | 1.5 | (1,0,-1,0) |
| 8.47 | 10.4416 | 13.6 | (0,0,0,1) |
| 10.34 | 8.5527 | 42.1 | (1,0,-1,1) |
| 11.87 | 7.4545 | 18.0 | (2,0,-2,0) |
| 13.33 | 6.6418 | 9.3 | (1,1,-2,1) |
| 13.33 | 6.6418 | 18.5 | (2,-1,-1,1) |
| 14.60 | 6.0670 | 5.0 | (2,0,-2,1) |
| 15.73 | 5.6351 | 31.7 | (3,-1,-2,0) |
| 16.98 | 5.2208 | 2.3 | (0,0,0,2) |
| 17.85 | 4.9697 | 2.3 | (3,0,-3,0) |
| 17.89 | 4.9590 | 29.0 | (3,-1,-2,1) |
| 18.00 | 4.9274 | 10.5 | (1,0,-1,2) |
| 19.78 | 4.4873 | 10.0 | (3,0,-3,1) |
| 19.89 | 4.4639 | 14.3 | (2,-1,-1,2) |
| 20.64 | 4.3039 | 40.6 | (4,-2,-2,0) |
| 20.77 | 4.2763 | 16.6 | (2,0,-2,2) |
| 21.49 | 4.1350 | 1.9 | (4,-1,-3,0) |
| 22.34 | 3.9791 | 15.8 | (4,-2,-2,1) |
| 23.23 | 3.8298 | 14.2 | (3,-1,-2,2) |
| 23.87 | 3.7273 | 6.1 | (4,0,-4,0) |
| 25.37 | 3.5103 | 2.1 | (4,0,-4,1) |
| 25.59 | 3.4805 | 3.2 | (0,0,0,3) |
| 26.85 | 3.3209 | 3.4 | (4,-2,-2,2) |
| 27.65 | 3.2267 | 1.6 | (2,-1,-1,3) |
能量属性
形成能/原子
-0.13650
eV/atom
能量/原子
-2.12239
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-16.6603
eV/atom
体积/原子
29.45
ų
c/a 比
0.6065
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
0.0000
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
μB/ų
弹性属性
弹性数据暂不开放
特征分析
组成概览
元素组成（原子分数）
组成信息
主元 / 基质元素
In · 0.527
元素家族
PostTransition-Noble
溶质分数
0.473
间隙分数
0.000
高熵合金特征
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.1659
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.6936
J/mol·K
Ω 参数
0.3904
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
13.698%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4349
越小混合越稳定
VEC
3.505
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-10.496
kJ/mol 且负值为放热混合
熵归一化
0.8410
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-633668
参考引用
The crystal structure and related material properties of K23Na8(CdIn4)12 were obtained from the Materials Project database (MP-ID: mp-633668, 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_K23Na8(CdIn4)12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.21543328
_cell_length_b 17.21543328
_cell_length_c 10.44162912
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999893
_symmetry_Int_Tables_number 1
_chemical_formula_structural K23Na8(CdIn4)12
_chemical_formula_sum 'K23 Na8 Cd12 In48'
_cell_volume 2680.00012871
_cell_formula_units_Z 1
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 0.79384789 0.20615211 0.69600251 1.0
K K1 1 1.00000000 0.36585424 0.50000000 1.0
K K2 1 0.58769478 0.79384789 0.69600251 1.0
K K3 1 0.79384789 0.58769478 0.69600251 1.0
K K4 1 0.63414576 0.00000000 0.50000000 1.0
K K5 1 0.66666700 0.33333300 0.19892035 1.0
K K6 1 0.20615211 0.79384789 0.30399749 1.0
K K7 1 0.63414576 0.63414576 0.50000000 1.0
K K8 1 0.33333300 0.66666700 0.80107965 1.0
K K9 1 0.20615211 0.41230522 0.69600251 1.0
K K10 1 0.79384789 0.58769478 0.30399749 1.0
K K11 1 0.20615211 0.79384789 0.69600251 1.0
K K12 1 0.36585424 0.36585424 0.50000000 1.0
K K13 1 0.66666700 0.33333300 0.80107965 1.0
K K14 1 0.41230522 0.20615211 0.69600251 1.0
K K15 1 0.33333300 0.66666700 0.19892035 1.0
K K16 1 0.58769478 0.79384789 0.30399749 1.0
K K17 1 0.79384789 0.20615211 0.30399749 1.0
K K18 1 0.36585424 1.00000000 0.50000000 1.0
K K19 1 0.00000000 0.63414576 0.50000000 1.0
K K20 1 0.20615211 0.41230522 0.30399749 1.0
K K21 1 -0.00000000 -0.00000000 0.00000000 1.0
K K22 1 0.41230522 0.20615211 0.30399749 1.0
Na Na23 1 0.86735922 0.73471943 0.00000000 1.0
Na Na24 1 -0.00000000 -0.00000000 0.65013421 1.0
Na Na25 1 0.13264078 0.26528057 0.00000000 1.0
Na Na26 1 0.86735922 0.13264078 0.00000000 1.0
Na Na27 1 0.73471943 0.86735922 0.00000000 1.0
Na Na28 1 -0.00000000 -0.00000000 0.34986579 1.0
Na Na29 1 0.13264078 0.86735922 0.00000000 1.0
Na Na30 1 0.26528057 0.13264078 0.00000000 1.0
Cd Cd31 1 0.81903862 0.00000000 0.25373478 1.0
Cd Cd32 1 0.18096138 1.00000000 0.74626522 1.0
Cd Cd33 1 0.81903862 0.00000000 0.74626522 1.0
Cd Cd34 1 0.81903862 0.81903862 0.25373478 1.0
Cd Cd35 1 0.18096138 1.00000000 0.25373478 1.0
Cd Cd36 1 1.00000000 0.18096138 0.25373478 1.0
Cd Cd37 1 0.18096138 0.18096138 0.25373478 1.0
Cd Cd38 1 0.00000000 0.81903862 0.74626522 1.0
Cd Cd39 1 1.00000000 0.18096138 0.74626522 1.0
Cd Cd40 1 0.18096138 0.18096138 0.74626522 1.0
Cd Cd41 1 0.81903862 0.81903862 0.74626522 1.0
Cd Cd42 1 0.00000000 0.81903862 0.25373478 1.0
In In43 1 1.00000000 0.34661149 0.85045148 1.0
In In44 1 0.33254794 0.49041745 0.00000000 1.0
In In45 1 0.65338851 0.00000000 0.85045148 1.0
In In46 1 0.45050937 0.54949063 0.24908267 1.0
In In47 1 0.84213049 0.33254794 0.00000000 1.0
In In48 1 0.09898026 0.54949063 0.24908267 1.0
In In49 1 0.54949063 0.09898026 0.24908267 1.0
In In50 1 0.90101974 0.45050937 0.24908267 1.0
In In51 1 0.90101974 0.45050937 0.75091733 1.0
In In52 1 0.34661149 1.00000000 0.14954852 1.0
In In53 1 0.49041745 0.33254794 0.00000000 1.0
In In54 1 0.00000000 0.65338851 0.14954852 1.0
In In55 1 0.66745206 0.15786951 0.00000000 1.0
In In56 1 0.49041745 0.15786951 0.00000000 1.0
In In57 1 0.45050937 0.90101974 0.75091733 1.0
In In58 1 0.21274722 0.60637361 0.50000000 1.0
In In59 1 0.89413869 0.78827639 0.50000000 1.0
In In60 1 0.45050937 0.54949063 0.75091733 1.0
In In61 1 0.65338851 0.65338851 0.85045148 1.0
In In62 1 1.00000000 0.34661149 0.14954852 1.0
In In63 1 0.34661149 0.34661149 0.85045148 1.0
In In64 1 0.65338851 0.00000000 0.14954852 1.0
In In65 1 0.33254794 0.84213049 0.00000000 1.0
In In66 1 0.78827639 0.89413869 0.50000000 1.0
In In67 1 0.65338851 0.65338851 0.14954852 1.0
In In68 1 0.10586131 0.21172361 0.50000000 1.0
In In69 1 0.60637361 0.39362639 0.50000000 1.0
In In70 1 0.00000000 0.65338851 0.85045148 1.0
In In71 1 0.21172361 0.10586131 0.50000000 1.0
In In72 1 0.50958255 0.66745206 0.00000000 1.0
In In73 1 0.54949063 0.45050937 0.24908267 1.0
In In74 1 0.15786951 0.66745206 0.00000000 1.0
In In75 1 0.34661149 1.00000000 0.85045148 1.0
In In76 1 0.45050937 0.90101974 0.24908267 1.0
In In77 1 0.89413869 0.10586131 0.50000000 1.0
In In78 1 0.50958255 0.84213049 0.00000000 1.0
In In79 1 0.84213049 0.50958255 0.00000000 1.0
In In80 1 0.54949063 0.09898026 0.75091733 1.0
In In81 1 0.39362639 0.60637361 0.50000000 1.0
In In82 1 0.66745206 0.50958255 0.00000000 1.0
In In83 1 0.09898026 0.54949063 0.75091733 1.0
In In84 1 0.15786951 0.49041745 0.00000000 1.0
In In85 1 0.60637361 0.21274722 0.50000000 1.0
In In86 1 0.34661149 0.34661149 0.14954852 1.0
In In87 1 0.10586131 0.89413869 0.50000000 1.0
In In88 1 0.54949063 0.45050937 0.75091733 1.0
In In89 1 0.78725278 0.39362639 0.50000000 1.0
In In90 1 0.39362639 0.78725278 0.50000000 1.0
