CuSiH12(OF)6

高熵材料 HEA

空间群: R-3 (#148)

Materials Project API

基础信息

化学式

CuSiH12(OF)6

MP-ID

mp-721943

元素数

位点数

104

密度

2.1727

g/cm³

体积

959.07

Å³

晶胞参数 a

11.0600

晶胞参数 b

11.0600

晶胞参数 c

11.0600

α 角

111.42

β 角

111.42

γ 角

111.42

空间群

R-3

点群

-3

晶体系统

Trigonal

Bravais 格子

稳定性

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
14.30	6.1929	2.9	(1,1,-1)
19.43	4.5688	100.0	(2,0,-2)
21.10	4.2111	24.8	(0,0,2)
21.10	4.2111	49.5	(2,0,0)
26.13	3.4108	1.8	(3,0,-2)
27.09	3.2912	1.1	(3,0,-1)
28.83	3.0964	15.3	(2,2,-2)
29.62	3.0163	1.0	(3,-2,-2)
31.23	2.8643	15.2	(3,1,-3)
31.88	2.8074	1.2	(3,0,0)
33.39	2.6836	7.0	(3,-1,1)
33.39	2.6836	3.5	(3,1,-1)
33.99	2.6378	1.1	(4,-2,-2)
35.01	2.5632	40.5	(4,0,-2)
37.60	2.3919	2.9	(3,2,-2)
39.07	2.3055	2.6	(4,1,-3)
39.23	2.2963	2.1	(3,1,0)
40.20	2.2431	1.5	(4,1,-2)
40.93	2.2048	2.1	(4,1,-4)
41.59	2.1714	1.3	(5,-1,-2)
42.16	2.1432	4.9	(5,-1,-3)
42.96	2.1055	9.4	(4,0,0)
43.15	2.0963	1.9	(5,-2,-3)
43.86	2.0643	4.9	(3,3,-3)

获取直接链接

能量属性

形成能/原子

-1.77503

eV/atom

能量/原子

-5.29202

eV/atom

凸包距离

0.0104

eV/atom

未修正能量

-5.0269

eV/atom

体积/原子

9.22

Å³

c/a 比

1.0000

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

Yes

总磁矩

4.1772

μB

磁有序

FiM

磁性位点数

磁化强度/体积

0.004360

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

H · 0.462

元素家族

Alkali-AlkEarth

溶质分数

0.538

间隙分数

0.038

综合指标雷达（归一化）

元素类别占比

混合熵 ΔS/R

1.2843

高熵判据（>1.0 视为高熵）

混合熵 ΔS

10.6773

J/mol·K

Ω 参数

14.1109

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

57.284%

δr < 6.6% 利于单相固溶

电负性差 Δχ

0.7993

越小混合越稳定

VEC

3.115

价电子浓度，影响相稳定性

混合焓 ΔH_mix

-0.112

kJ/mol 且负值为放热混合

熵归一化

0.7980

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（2 个）

aaabqkln aaacxokm

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-721943

参考引用

The crystal structure and related material properties of CuSiH12(OF)6 were obtained from the Materials Project database (MP-ID: mp-721943, 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_CuSiH12(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.05998218
_cell_length_b   11.05998218
_cell_length_c   11.05998215
_cell_angle_alpha   111.41839530
_cell_angle_beta   111.41839530
_cell_angle_gamma   111.41839882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSiH12(OF)6
_chemical_formula_sum   'Cu4 Si4 H48 O24 F24'
_cell_volume   959.07132023
_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
  Cu  Cu0  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu3  1  0.50000000  0.00000000  0.50000000  1.0
  Si  Si4  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si5  1  0.50000000  0.00000000  0.00000000  1.0
  Si  Si6  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si7  1  0.00000000  0.50000000  0.00000000  1.0
  H  H8  1  0.13415700  0.30903500  0.20776400  1.0
  H  H9  1  0.30903500  0.20776400  0.13415700  1.0
  H  H10  1  0.20776400  0.13415700  0.30903500  1.0
  H  H11  1  0.86584300  0.69096500  0.79223600  1.0
  H  H12  1  0.69096500  0.79223600  0.86584300  1.0
  H  H13  1  0.79223600  0.86584300  0.69096500  1.0
  H  H14  1  0.99506400  0.24853200  0.04103000  1.0
  H  H15  1  0.24853200  0.04103000  0.99506400  1.0
  H  H16  1  0.04103000  0.99506400  0.24853200  1.0
  H  H17  1  0.00493600  0.75146800  0.95897000  1.0
  H  H18  1  0.75146800  0.95897000  0.00493600  1.0
  H  H19  1  0.95897000  0.00493600  0.75146800  1.0
  H  H20  1  0.11593000  0.77221300  0.72808600  1.0
  H  H21  1  0.77221300  0.72808600  0.11593000  1.0
  H  H22  1  0.72808600  0.11593000  0.77221300  1.0
  H  H23  1  0.88407000  0.22778700  0.27191400  1.0
  H  H24  1  0.22778700  0.27191400  0.88407000  1.0
  H  H25  1  0.27191400  0.88407000  0.22778700  1.0
  H  H26  1  0.01719400  0.75647300  0.56948800  1.0
  H  H27  1  0.75647300  0.56948800  0.01719400  1.0
  H  H28  1  0.56948800  0.01719400  0.75647300  1.0
  H  H29  1  0.98280600  0.24352700  0.43051200  1.0
  H  H30  1  0.24352700  0.43051200  0.98280600  1.0
  H  H31  1  0.43051200  0.98280600  0.24352700  1.0
  H  H32  1  0.04761300  0.49319000  0.74427600  1.0
  H  H33  1  0.49319000  0.74427600  0.04761300  1.0
  H  H34  1  0.74427600  0.04761300  0.49319000  1.0
  H  H35  1  0.95238700  0.50681000  0.25572400  1.0
  H  H36  1  0.50681000  0.25572400  0.95238700  1.0
  H  H37  1  0.25572400  0.95238700  0.50681000  1.0
  H  H38  1  0.18263200  0.48955300  0.72285300  1.0
  H  H39  1  0.48955300  0.72285300  0.18263200  1.0
  H  H40  1  0.72285300  0.18263200  0.48955300  1.0
  H  H41  1  0.81736800  0.51044700  0.27714700  1.0
  H  H42  1  0.51044700  0.27714700  0.81736800  1.0
  H  H43  1  0.27714700  0.81736800  0.51044700  1.0
  H  H44  1  0.32611500  0.72052900  0.66516200  1.0
  H  H45  1  0.72052900  0.66516200  0.32611500  1.0
  H  H46  1  0.66516200  0.32611500  0.72052900  1.0
  H  H47  1  0.67388500  0.27947100  0.33483800  1.0
  H  H48  1  0.27947100  0.33483800  0.67388500  1.0
  H  H49  1  0.33483800  0.67388500  0.27947100  1.0
  H  H50  1  0.27926700  0.60070200  0.49788300  1.0
  H  H51  1  0.60070200  0.49788300  0.27926700  1.0
  H  H52  1  0.49788300  0.27926700  0.60070200  1.0
  H  H53  1  0.72073300  0.39929800  0.50211700  1.0
  H  H54  1  0.39929800  0.50211700  0.72073300  1.0
  H  H55  1  0.50211700  0.72073300  0.39929800  1.0
  O  O56  1  0.02881500  0.21598800  0.11199000  1.0
  O  O57  1  0.21598800  0.11199000  0.02881500  1.0
  O  O58  1  0.11199000  0.02881500  0.21598800  1.0
  O  O59  1  0.97118500  0.78401200  0.88801000  1.0
  O  O60  1  0.78401200  0.88801000  0.97118500  1.0
  O  O61  1  0.88801000  0.97118500  0.78401200  1.0
  O  O62  1  0.01761600  0.69767200  0.61944900  1.0
  O  O63  1  0.69767200  0.61944900  0.01761600  1.0
  O  O64  1  0.61944900  0.01761600  0.69767200  1.0
  O  O65  1  0.98238400  0.30232800  0.38055100  1.0
  O  O66  1  0.30232800  0.38055100  0.98238400  1.0
  O  O67  1  0.38055100  0.98238400  0.30232800  1.0
  O  O68  1  0.11371900  0.52878000  0.70838400  1.0
  O  O69  1  0.52878000  0.70838400  0.11371900  1.0
  O  O70  1  0.70838400  0.11371900  0.52878000  1.0
  O  O71  1  0.88628100  0.47122000  0.29161600  1.0
  O  O72  1  0.47122000  0.29161600  0.88628100  1.0
  O  O73  1  0.29161600  0.88628100  0.47122000  1.0
  O  O74  1  0.25613800  0.67296400  0.55158800  1.0
  O  O75  1  0.67296400  0.55158800  0.25613800  1.0
  O  O76  1  0.55158800  0.25613800  0.67296400  1.0
  O  O77  1  0.74386200  0.32703600  0.44841200  1.0
  O  O78  1  0.32703600  0.44841200  0.74386200  1.0
  O  O79  1  0.44841200  0.74386200  0.32703600  1.0
  F  F80  1  0.32789300  0.48107400  0.39214900  1.0
  F  F81  1  0.48107400  0.39214900  0.32789300  1.0
  F  F82  1  0.39214900  0.32789300  0.48107400  1.0
  F  F83  1  0.67210700  0.51892600  0.60785100  1.0
  F  F84  1  0.51892600  0.60785100  0.67210700  1.0
  F  F85  1  0.60785100  0.67210700  0.51892600  1.0
  F  F86  1  0.07930400  0.69927600  0.08153300  1.0
  F  F87  1  0.69927600  0.08153300  0.07930400  1.0
  F  F88  1  0.08153300  0.07930400  0.69927600  1.0
  F  F89  1  0.92069600  0.30072400  0.91846700  1.0
  F  F90  1  0.30072400  0.91846700  0.92069600  1.0
  F  F91  1  0.91846700  0.92069600  0.30072400  1.0
  F  F92  1  0.10116400  0.54268000  0.18550800  1.0
  F  F93  1  0.54268000  0.18550800  0.10116400  1.0
  F  F94  1  0.18550800  0.10116400  0.54268000  1.0
  F  F95  1  0.89883600  0.45732000  0.81449200  1.0
  F  F96  1  0.45732000  0.81449200  0.89883600  1.0
  F  F97  1  0.81449200  0.89883600  0.45732000  1.0
  F  F98  1  0.15786000  0.52504600  0.98993300  1.0
  F  F99  1  0.52504600  0.98993300  0.15786000  1.0
  F  F100  1  0.98993300  0.15786000  0.52504600  1.0
  F  F101  1  0.84214000  0.47495400  0.01006700  1.0
  F  F102  1  0.47495400  0.01006700  0.84214000  1.0
  F  F103  1  0.01006700  0.84214000  0.47495400  1.0

获取直接链接