基础信息
化学式
K4Pt2I9
MP-ID
mp-685901
元素数
3
位点数
75
密度
4.1867
g/cm³
体积
3,348.85
ų
晶胞参数 a
40.0493
Å
晶胞参数 b
9.7853
Å
晶胞参数 c
10.7927
Å
α 角
90.00
°
β 角
90.00
°
γ 角
52.35
°
空间群
Amm2
点群
mm2
晶体系统
Orthorhombic
Bravais 格子
oC
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 |
|---|---|---|---|
| 11.42 | 7.7476 | 100.0 | (0,1,0) |
| 13.96 | 6.3419 | 18.9 | (5,0,0) |
| 14.07 | 6.2939 | 1.5 | (0,1,1) |
| 16.43 | 5.3964 | 76.2 | (0,0,2) |
| 17.55 | 5.0528 | 2.2 | (2,-1,1) |
| 18.13 | 4.8927 | 7.4 | (5,2,0) |
| 19.67 | 4.5123 | 2.2 | (3,-1,1) |
| 20.05 | 4.4281 | 16.1 | (0,1,2) |
| 21.62 | 4.1099 | 14.2 | (5,0,2) |
| 21.64 | 4.1062 | 1.0 | (2,2,1) |
| 22.96 | 3.8738 | 6.1 | (0,2,0) |
| 24.37 | 3.6522 | 1.4 | (5,-1,1) |
| 24.56 | 3.6247 | 11.5 | (5,2,2) |
| 24.91 | 3.5746 | 1.4 | (1,0,3) |
| 25.39 | 3.5084 | 9.3 | (2,0,3) |
| 26.17 | 3.4057 | 8.0 | (3,0,3) |
| 26.43 | 3.3718 | 10.2 | (2,1,3) |
| 28.09 | 3.1767 | 2.2 | (2,-2,1) |
| 28.14 | 3.1710 | 38.0 | (10,0,0) |
| 28.25 | 3.1590 | 27.9 | (5,3,0) |
| 28.36 | 3.1469 | 44.2 | (0,2,2) |
| 29.46 | 3.0318 | 1.4 | (5,3,1) |
| 30.18 | 2.9616 | 2.4 | (3,-2,1) |
| 31.76 | 2.8172 | 1.2 | (7,0,3) |
能量属性
形成能/原子
-1.03391
eV/atom
能量/原子
-3.05950
eV/atom
凸包距离
0.0605
eV/atom
未修正能量
-2.8321
eV/atom
体积/原子
44.65
ų
c/a 比
0.2695
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
0.1189
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000040
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
I · 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
0.9276
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.7122
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
21.997%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.7931
越小混合越稳定
VEC
4.600
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
0.8444
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-685901
参考引用
The crystal structure and related material properties of K4Pt2I9 were obtained from the Materials Project database (MP-ID: mp-685901, 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_K4Pt2I9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 40.04933834
_cell_length_b 9.78530483
_cell_length_c 10.79270847
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 52.35059769
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4Pt2I9
_chemical_formula_sum 'K20 Pt10 I45'
_cell_volume 3348.84847327
_cell_formula_units_Z 5
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 0.09180189 0.05325839 0.75000000 1.0
K K1 1 0.07424373 0.56691777 0.25000000 1.0
K K2 1 0.12611139 0.43187632 0.75000000 1.0
K K3 1 0.10871896 0.94578074 0.25000000 1.0
K K4 1 0.27388861 0.06243326 0.75000000 1.0
K K5 1 0.29128104 0.48937554 0.25000000 1.0
K K6 1 0.30819811 0.51226784 0.75000000 1.0
K K7 1 0.32575627 0.93813641 0.25000000 1.0
K K8 1 0.49138050 0.05478627 0.75000000 1.0
K K9 1 0.47323554 0.57107456 0.25000000 1.0
K K10 1 0.52498851 0.43695724 0.75000000 1.0
K K11 1 0.50765740 0.94811046 0.25000000 1.0
K K12 1 0.67478244 0.07007576 0.75000000 1.0
K K13 1 0.68761288 0.52168189 0.25000000 1.0
K K14 1 0.72521756 0.44398796 0.75000000 1.0
K K15 1 0.71238712 0.95974630 0.25000000 1.0
K K16 1 0.87501149 0.06189979 0.75000000 1.0
K K17 1 0.89234260 0.48639748 0.25000000 1.0
K K18 1 0.90861950 0.51168879 0.75000000 1.0
K K19 1 0.92676446 0.93725226 0.25000000 1.0
Pt Pt20 1 0.00009486 0.00068797 0.97868138 1.0
Pt Pt21 1 0.00009486 0.00068797 0.52131862 1.0
Pt Pt22 1 0.20000000 -0.00087585 0.02119219 1.0
Pt Pt23 1 0.20000000 -0.00087585 0.47880781 1.0
Pt Pt24 1 0.39990514 0.00116229 0.97868138 1.0
Pt Pt25 1 0.39990514 0.00116229 0.52131862 1.0
Pt Pt26 1 0.59969005 -0.00032420 0.01836685 1.0
Pt Pt27 1 0.59969005 -0.00032420 0.48163315 1.0
Pt Pt28 1 0.80030995 0.99812607 0.01836685 1.0
Pt Pt29 1 0.80030995 0.99812607 0.48163315 1.0
I I30 1 0.00026651 0.03125132 0.25000000 1.0
I I31 1 0.00002799 0.27306135 0.54329154 1.0
I I32 1 0.00009877 0.72672964 0.97967562 1.0
I I33 1 0.00009877 0.72672964 0.52032438 1.0
I I34 1 0.11550612 0.21242290 0.02975165 1.0
I I35 1 0.11550612 0.21242290 0.47024835 1.0
I I36 1 0.08449918 0.78757258 0.52917103 1.0
I I37 1 0.08449918 0.78757258 0.97082897 1.0
I I38 1 0.20000000 0.27294455 0.02073509 1.0
I I39 1 0.20000000 0.27294455 0.47926491 1.0
I I40 1 0.20000000 0.72685775 0.45628472 1.0
I I41 1 0.20000000 0.72685775 0.04371528 1.0
I I42 1 0.20000000 0.96813790 0.75000000 1.0
I I43 1 0.31550082 0.21006851 0.97082897 1.0
I I44 1 0.31550082 0.21006851 0.52917103 1.0
I I45 1 0.28449388 0.78995352 0.02975165 1.0
I I46 1 0.28449388 0.78995352 0.47024835 1.0
I I47 1 0.39973349 0.03258385 0.25000000 1.0
I I48 1 0.39997201 0.27320130 0.54329154 1.0
I I49 1 0.39997201 0.27320130 0.95670846 1.0
I I50 1 0.39990123 0.72722352 0.52032438 1.0
I I51 1 0.39990123 0.72722352 0.97967562 1.0
I I52 1 0.51528400 0.21590512 0.03129728 1.0
I I53 1 0.51528400 0.21590512 0.46870272 1.0
I I54 1 0.48439852 0.78787181 0.97100988 1.0
I I55 1 0.48439852 0.78787181 0.52899012 1.0
I I56 1 0.60107420 0.27045350 0.47933988 1.0
I I57 1 0.60107420 0.27045350 0.02066012 1.0
I I58 1 0.59848424 0.72981926 0.46107448 1.0
I I59 1 0.59848424 0.72981926 0.03892552 1.0
I I60 1 0.59787061 0.97890758 0.75000000 1.0
I I61 1 0.71548168 0.20795119 0.01371007 1.0
I I62 1 0.71548168 0.20795119 0.48628993 1.0
I I63 1 0.68451832 0.78535958 0.01371007 1.0
I I64 1 0.68451832 0.78535958 0.48628993 1.0
I I65 1 0.79892580 0.27582452 0.47933988 1.0
I I66 1 0.79892580 0.27582452 0.02066012 1.0
I I67 1 0.80151576 0.72224044 0.46107448 1.0
I I68 1 0.80151576 0.72224044 0.03892552 1.0
I I69 1 0.80212939 0.96826063 0.75000000 1.0
I I70 1 0.91560148 0.20986439 0.97100988 1.0
I I71 1 0.91560148 0.20986439 0.52899012 1.0
I I72 1 0.88471600 0.79232513 0.03129728 1.0
I I73 1 0.88471600 0.79232513 0.46870272 1.0
I I74 1 0.00002799 0.27306135 0.95670846 1.0
