K19Na6Tl24Au

高熵材料 HEA

MP-ID: mp-1202061 · 空间群: P-62m (#189)

Materials Project API

基础信息

化学式

K19Na6Tl24Au

MP-ID

mp-1202061

元素数

位点数

100

密度

5.0879

g/cm³

体积

3,905.33

Å³

晶胞参数 a

11.7053

晶胞参数 b

19.6285

晶胞参数 c

19.6275

α 角

120.00

β 角

90.00

γ 角

90.00

空间群

P-62m

点群

-6m2

晶体系统

Hexagonal

Bravais 格子

稳定性

堆积分数

0.7405

X 射线衍射

衍射图谱

靶材 / 辐射源

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
9.01	9.8142	18.2	(0,2,-2,-1)
9.01	9.8137	36.4	(0,1,-1,1)
9.17	9.6407	7.0	(1,1,-2,0)
9.17	9.6405	3.5	(1,0,-1,1)
10.41	8.4992	1.4	(0,2,-2,0)
11.77	7.5206	50.0	(1,2,-3,-1)
11.77	7.5204	100.0	(1,1,-2,1)
13.78	6.4249	4.7	(0,3,-3,-1)
13.78	6.4247	4.7	(0,2,-2,1)
13.78	6.4245	4.7	(0,1,-1,2)
15.14	5.8527	2.6	(2,0,-2,0)
15.64	5.6662	13.4	(0,3,-3,0)
15.64	5.6659	6.7	(0,0,0,3)
15.73	5.6323	3.3	(1,3,-4,-1)
15.73	5.6321	3.3	(1,2,-3,1)
15.73	5.6320	3.3	(1,1,-2,2)
17.39	5.1001	2.7	(1,3,-4,0)
17.39	5.0998	1.4	(1,0,-1,3)
18.08	4.9071	4.0	(0,4,-4,-2)
18.08	4.9069	8.0	(0,2,-2,2)
18.82	4.7146	4.7	(0,4,-4,-1)
18.82	4.7145	4.7	(0,3,-3,1)
18.82	4.7143	4.7	(0,1,-1,3)
19.62	4.5255	3.0	(1,4,-5,-2)

获取直接链接

能量属性

形成能/原子

-0.09806

eV/atom

能量/原子

-1.89277

eV/atom

凸包距离

0.0214

eV/atom

未修正能量

-1.8928

eV/atom

体积/原子

39.05

Å³

c/a 比

1.6768

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

总磁矩

0.1147

μB

磁有序

磁性位点数

磁化强度/体积

0.000030

μB/Å³

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

Tl · 0.480

元素家族

PostTransition-Noble

溶质分数

0.520

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

1.0527

高熵判据（>1.0 视为高熵）

混合熵 ΔS

8.7518

J/mol·K

Ω 参数

0.5064

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

12.628%

δr < 6.6% 利于单相固溶

电负性差 Δχ

0.4261

越小混合越稳定

VEC

2.160

价电子浓度，影响相稳定性

混合焓 ΔH_mix

-8.228

kJ/mol 且负值为放热混合

熵归一化

0.7593

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（1 个）

aaacqkfd

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-1202061

参考引用

The crystal structure and related material properties of K19Na6Tl24Au were obtained from the Materials Project database (MP-ID: mp-1202061, 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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# generated using pymatgen
data_K19Na6Tl24Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.70534066
_cell_length_b   19.62846814
_cell_length_c   19.62744863
_cell_angle_alpha   120.00171808
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K19Na6Tl24Au
_chemical_formula_sum   'K38 Na12 Tl48 Au2'
_cell_volume   3905.32720633
_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
  K  K0  1  0.50000000  0.46350231  0.12147878  1.0
  K  K1  1  0.50000000  0.65794090  0.53646367  1.0
  K  K2  1  0.50000000  0.87862989  0.34220061  1.0
  K  K3  1  0.50000000  0.34202353  0.87852122  1.0
  K  K4  1  0.50000000  0.12147723  0.46353633  1.0
  K  K5  1  0.50000000  0.53642928  0.65779939  1.0
  K  K6  1  0.50000000  0.22378181  0.00000000  1.0
  K  K7  1  0.50000000  0.77617129  0.77612328  1.0
  K  K8  1  0.50000000  0.00004801  0.22387672  1.0
  K  K9  1  -0.00000000  0.80425724  0.00000000  1.0
  K  K10  1  -0.00000000  0.19577686  0.19580603  1.0
  K  K11  1  -0.00000000  0.99997083  0.80419397  1.0
  K  K12  1  0.32100409  0.87221495  1.00000000  1.0
  K  K13  1  0.32111288  0.12788024  0.12790973  1.0
  K  K14  1  0.32111288  0.99997051  0.87209027  1.0
  K  K15  1  0.67899591  0.87221495  1.00000000  1.0
  K  K16  1  0.67888712  0.12788024  0.12790973  1.0
  K  K17  1  0.67888712  0.99997051  0.87209027  1.0
  K  K18  1  0.17838966  0.81158491  0.34687925  1.0
  K  K19  1  0.17840767  0.53526912  0.18861403  1.0
  K  K20  1  0.17839962  0.65324831  0.46471485  1.0
  K  K21  1  0.82161034  0.81158491  0.34687925  1.0
  K  K22  1  0.82159233  0.53526912  0.18861403  1.0
  K  K23  1  0.82160038  0.65324831  0.46471485  1.0
  K  K24  1  0.17838966  0.46470566  0.65312075  1.0
  K  K25  1  0.17840767  0.34665509  0.81138597  1.0
  K  K26  1  0.17839962  0.18853346  0.53528515  1.0
  K  K27  1  0.82161034  0.46470566  0.65312075  1.0
  K  K28  1  0.82159233  0.34665509  0.81138597  1.0
  K  K29  1  0.82160038  0.18853346  0.53528515  1.0
  K  K30  1  0.50000000  0.33325962  0.66659829  1.0
  K  K31  1  0.50000000  0.66666133  0.33340171  1.0
  K  K32  1  -0.00000000  0.67131030  0.11853424  1.0
  K  K33  1  -0.00000000  0.44724933  0.32880024  1.0
  K  K34  1  -0.00000000  0.88149474  0.55277248  1.0
  K  K35  1  -0.00000000  0.55277606  0.88146576  1.0
  K  K36  1  -0.00000000  0.11844909  0.67119976  1.0
  K  K37  1  -0.00000000  0.32872226  0.44722752  1.0
  Na  Na38  1  0.25127552  0.84068843  0.16941364  1.0
  Na  Na39  1  0.25120084  0.32870014  0.15941467  1.0
  Na  Na40  1  0.25125291  0.83065211  0.67126215  1.0
  Na  Na41  1  0.74872448  0.84068843  0.16941364  1.0
  Na  Na42  1  0.74879916  0.32870014  0.15941467  1.0
  Na  Na43  1  0.74874709  0.83065211  0.67126215  1.0
  Na  Na44  1  0.25127552  0.67127479  0.83058636  1.0
  Na  Na45  1  0.25120084  0.16928547  0.84058533  1.0
  Na  Na46  1  0.25125291  0.15938996  0.32873785  1.0
  Na  Na47  1  0.74872448  0.67127479  0.83058636  1.0
  Na  Na48  1  0.74879916  0.16928547  0.84058533  1.0
  Na  Na49  1  0.74874709  0.15938996  0.32873785  1.0
  Tl  Tl50  1  0.50000000  0.78096396  0.09689525  1.0
  Tl  Tl51  1  0.50000000  0.31599955  0.21913826  1.0
  Tl  Tl52  1  0.50000000  0.90305299  0.68400530  1.0
  Tl  Tl53  1  0.50000000  0.68406870  0.90310475  1.0
  Tl  Tl54  1  0.50000000  0.09686129  0.78086174  1.0
  Tl  Tl55  1  0.50000000  0.21904769  0.31599470  1.0
  Tl  Tl56  1  0.50000000  0.57153057  1.00000000  1.0
  Tl  Tl57  1  0.50000000  0.42852895  0.42859856  1.0
  Tl  Tl58  1  0.50000000  0.99993039  0.57140144  1.0
  Tl  Tl59  1  0.26518026  0.67488126  0.00000000  1.0
  Tl  Tl60  1  0.26520877  0.32520419  0.32526461  1.0
  Tl  Tl61  1  0.26520877  0.99993959  0.67473539  1.0
  Tl  Tl62  1  0.73481974  0.67488126  0.00000000  1.0
  Tl  Tl63  1  0.73479123  0.32520419  0.32526461  1.0
  Tl  Tl64  1  0.73479123  0.99993959  0.67473539  1.0
  Tl  Tl65  1  0.35830512  0.67679737  0.16248261  1.0
  Tl  Tl66  1  0.35837846  0.48573862  0.32335577  1.0
  Tl  Tl67  1  0.35840229  0.83746443  0.51425911  1.0
  Tl  Tl68  1  0.64169488  0.67679737  0.16248261  1.0
  Tl  Tl69  1  0.64162154  0.48573862  0.32335577  1.0
  Tl  Tl70  1  0.64159771  0.83746443  0.51425911  1.0
  Tl  Tl71  1  0.35830512  0.51431476  0.83751739  1.0
  Tl  Tl72  1  0.35837846  0.16238286  0.67664423  1.0
  Tl  Tl73  1  0.35840229  0.32320532  0.48574089  1.0
  Tl  Tl74  1  0.64169488  0.51431476  0.83751739  1.0
  Tl  Tl75  1  0.64162154  0.16238286  0.67664423  1.0
  Tl  Tl76  1  0.64159771  0.32320532  0.48574089  1.0
  Tl  Tl77  1  0.13624574  0.17090423  -0.00000000  1.0
  Tl  Tl78  1  0.13627447  0.82893601  0.82888281  1.0
  Tl  Tl79  1  0.13627447  0.00005320  0.17111719  1.0
  Tl  Tl80  1  0.86375426  0.17090423  -0.00000000  1.0
  Tl  Tl81  1  0.86372553  0.82893601  0.82888281  1.0
  Tl  Tl82  1  0.86372553  0.00005320  0.17111719  1.0
  Tl  Tl83  1  0.23031575  0.34432469  0.00000000  1.0
  Tl  Tl84  1  0.23030702  0.65555394  0.65547358  1.0
  Tl  Tl85  1  0.23030702  0.00008036  0.34452642  1.0
  Tl  Tl86  1  0.76968425  0.34432469  0.00000000  1.0
  Tl  Tl87  1  0.76969298  0.65555394  0.65547358  1.0
  Tl  Tl88  1  0.76969298  0.00008036  0.34452642  1.0
  Tl  Tl89  1  -0.00000000  0.90252645  0.24633952  1.0
  Tl  Tl90  1  -0.00000000  0.34373988  0.09756725  1.0
  Tl  Tl91  1  -0.00000000  0.75378724  0.65610864  1.0
  Tl  Tl92  1  -0.00000000  0.65618693  0.75366048  1.0
  Tl  Tl93  1  -0.00000000  0.24617264  0.90243275  1.0
  Tl  Tl94  1  -0.00000000  0.09767859  0.34389136  1.0
  Tl  Tl95  1  -0.00000000  0.44232622  1.00000000  1.0
  Tl  Tl96  1  -0.00000000  0.55764845  0.55756607  1.0
  Tl  Tl97  1  -0.00000000  0.00008239  0.44243393  1.0
  Au  Au98  1  -0.00000000  0.33335054  0.66663383  1.0
  Au  Au99  1  -0.00000000  0.66671671  0.33336617  1.0

获取直接链接