CdHg3C6S6(N3Cl)2

高熵材料 HEA

MP-ID: mp-680331 · 空间群: R3c (#161)

Materials Project API

基础信息

化学式

CdHg3C6S6(N3Cl)2

MP-ID

mp-680331

元素数

位点数

密度

3.2820

g/cm³

体积

2,294.17

Å³

晶胞参数 a

21.4782

晶胞参数 b

21.4782

晶胞参数 c

21.4782

α 角

30.73

β 角

30.73

γ 角

30.73

空间群

R3c

点群

晶体系统

Trigonal

Bravais 格子

稳定性

堆积分数

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
8.65	10.2241	100.0	(2,2,2)
14.64	6.0524	15.5	(3,3,2)
15.57	5.6910	1.3	(1,0,-1)
16.17	5.4826	5.6	(2,1,0)
17.02	5.2082	14.3	(4,3,3)
17.35	5.1120	17.6	(4,4,4)
17.84	4.9726	40.5	(3,2,1)
18.23	4.8661	7.6	(2,0,0)
18.91	4.6922	50.8	(2,2,0)
20.33	4.3685	5.8	(4,3,2)
21.43	4.1460	1.1	(4,2,2)
22.20	4.0040	7.7	(5,5,4)
23.15	3.8421	2.3	(4,4,2)
23.93	3.7188	33.6	(2,0,-1)
24.06	3.6985	32.7	(2,1,-1)
24.59	3.6204	5.9	(3,1,0)
24.98	3.5649	10.8	(3,2,0)
25.99	3.4287	11.7	(4,2,1)
26.15	3.4080	1.6	(6,6,6)
26.60	3.3511	9.0	(4,3,1)
26.85	3.3211	5.4	(6,5,4)
27.14	3.2857	3.1	(2,-1,-1)
27.23	3.2747	4.2	(6,4,4)
28.02	3.1844	3.0	(5,3,2)

获取直接链接

能量属性

形成能/原子

-0.05517

eV/atom

能量/原子

-5.71459

eV/atom

凸包距离

0.2785

eV/atom

未修正能量

-5.5377

eV/atom

体积/原子

23.90

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

总磁矩

0.0000

μB

磁有序

磁性位点数

磁化强度/体积

0.000000

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

C · 0.250

元素家族

Metalloid-Nonmetal

溶质分数

0.750

间隙分数

0.500

综合指标雷达（归一化）

元素类别占比

混合熵 ΔS/R

1.6391

高熵判据（>1.0 视为高熵）

混合熵 ΔS

13.6279

J/mol·K

Ω 参数

1.2210

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

27.528%

δr < 6.6% 利于单相固溶

电负性差 Δχ

0.3925

越小混合越稳定

VEC

6.167

价电子浓度，影响相稳定性

混合焓 ΔH_mix

-12.690

kJ/mol 且负值为放热混合

熵归一化

0.9148

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（2 个）

aaabwvos aaacydeu

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-680331

参考引用

The crystal structure and related material properties of CdHg3C6S6(N3Cl)2 were obtained from the Materials Project database (MP-ID: mp-680331, 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_CdHg3C6S6(N3Cl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   21.47816215
_cell_length_b   21.47816215
_cell_length_c   21.47816205
_cell_angle_alpha   30.73005636
_cell_angle_beta   30.73005636
_cell_angle_gamma   30.73005476
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdHg3C6S6(N3Cl)2
_chemical_formula_sum   'Cd4 Hg12 C24 S24 N24 Cl8'
_cell_volume   2294.16674238
_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
  Cd  Cd0  1  0.22426000  0.22426000  0.22426000  1.0
  Cd  Cd1  1  0.04149500  0.04149500  0.04149500  1.0
  Cd  Cd2  1  0.72426000  0.72426000  0.72426000  1.0
  Cd  Cd3  1  0.54149500  0.54149500  0.54149500  1.0
  Hg  Hg4  1  0.77873900  0.85174200  0.23602800  1.0
  Hg  Hg5  1  0.23602800  0.77873900  0.85174200  1.0
  Hg  Hg6  1  0.38749500  0.04971000  0.50214100  1.0
  Hg  Hg7  1  0.88749500  0.00214100  0.54971000  1.0
  Hg  Hg8  1  0.54971000  0.88749500  0.00214100  1.0
  Hg  Hg9  1  0.85174200  0.23602800  0.77873900  1.0
  Hg  Hg10  1  0.04971000  0.50214100  0.38749500  1.0
  Hg  Hg11  1  0.73602800  0.35174200  0.27873900  1.0
  Hg  Hg12  1  0.35174200  0.27873900  0.73602800  1.0
  Hg  Hg13  1  0.00214100  0.54971000  0.88749500  1.0
  Hg  Hg14  1  0.27873900  0.73602800  0.35174200  1.0
  Hg  Hg15  1  0.50214100  0.38749500  0.04971000  1.0
  C  C16  1  0.42364400  0.37364400  0.98498900  1.0
  C  C17  1  0.50738600  0.00061000  0.57863000  1.0
  C  C18  1  0.79537500  0.38889400  0.33706400  1.0
  C  C19  1  0.37364400  0.98498900  0.42364400  1.0
  C  C20  1  0.77262500  0.25101900  0.19250400  1.0
  C  C21  1  0.27262500  0.69250400  0.75101900  1.0
  C  C22  1  0.92364400  0.48498900  0.87364400  1.0
  C  C23  1  0.25101900  0.19250400  0.77262500  1.0
  C  C24  1  0.33706400  0.79537500  0.38889400  1.0
  C  C25  1  0.07863000  0.50061000  0.00738600  1.0
  C  C26  1  0.83706400  0.88889400  0.29537500  1.0
  C  C27  1  0.88889400  0.29537500  0.83706400  1.0
  C  C28  1  0.75101900  0.27262500  0.69250400  1.0
  C  C29  1  0.50061000  0.00738600  0.07863000  1.0
  C  C30  1  0.38889400  0.33706400  0.79537500  1.0
  C  C31  1  0.00738600  0.07863000  0.50061000  1.0
  C  C32  1  0.57863000  0.50738600  0.00061000  1.0
  C  C33  1  0.00061000  0.57863000  0.50738600  1.0
  C  C34  1  0.69250400  0.75101900  0.27262500  1.0
  C  C35  1  0.29537500  0.83706400  0.88889400  1.0
  C  C36  1  0.48498900  0.87364400  0.92364400  1.0
  C  C37  1  0.87364400  0.92364400  0.48498900  1.0
  C  C38  1  0.19250400  0.77262500  0.25101900  1.0
  C  C39  1  0.98498900  0.42364400  0.37364400  1.0
  S  S40  1  0.86085900  0.13317600  0.75526000  1.0
  S  S41  1  0.38053400  0.95543600  0.00157500  1.0
  S  S42  1  0.25526000  0.63317600  0.36085900  1.0
  S  S43  1  0.88053400  0.50157500  0.45543600  1.0
  S  S44  1  0.89841500  0.01354400  0.64539300  1.0
  S  S45  1  0.45543600  0.88053400  0.50157500  1.0
  S  S46  1  0.13317600  0.75526000  0.86085900  1.0
  S  S47  1  0.14539300  0.51354400  0.39841500  1.0
  S  S48  1  0.90820900  0.31224200  0.24955900  1.0
  S  S49  1  0.95543600  0.00157500  0.38053400  1.0
  S  S50  1  0.74955900  0.81224200  0.40820900  1.0
  S  S51  1  0.51354400  0.39841500  0.14539300  1.0
  S  S52  1  0.31224200  0.24955900  0.90820900  1.0
  S  S53  1  0.01354400  0.64539300  0.89841500  1.0
  S  S54  1  0.63317600  0.36085900  0.25526000  1.0
  S  S55  1  0.75526000  0.86085900  0.13317600  1.0
  S  S56  1  0.81224200  0.40820900  0.74955900  1.0
  S  S57  1  0.40820900  0.74955900  0.81224200  1.0
  S  S58  1  0.36085900  0.25526000  0.63317600  1.0
  S  S59  1  0.64539300  0.89841500  0.01354400  1.0
  S  S60  1  0.00157500  0.38053400  0.95543600  1.0
  S  S61  1  0.50157500  0.45543600  0.88053400  1.0
  S  S62  1  0.39841500  0.14539300  0.51354400  1.0
  S  S63  1  0.24955900  0.90820900  0.31224200  1.0
  N  N64  1  0.55540400  0.81739300  0.86873500  1.0
  N  N65  1  0.71774600  0.44099200  0.40005200  1.0
  N  N66  1  0.08216800  0.12741800  0.39987200  1.0
  N  N67  1  0.36946300  0.64634800  0.67467500  1.0
  N  N68  1  0.39987200  0.08216800  0.12741800  1.0
  N  N69  1  0.17467500  0.14634800  0.86946300  1.0
  N  N70  1  0.40005200  0.71774600  0.44099200  1.0
  N  N71  1  0.31739300  0.05540400  0.36873500  1.0
  N  N72  1  0.05540400  0.36873500  0.31739300  1.0
  N  N73  1  0.21774600  0.90005200  0.94099200  1.0
  N  N74  1  0.86946300  0.17467500  0.14634800  1.0
  N  N75  1  0.90005200  0.94099200  0.21774600  1.0
  N  N76  1  0.94099200  0.21774600  0.90005200  1.0
  N  N77  1  0.12741800  0.39987200  0.08216800  1.0
  N  N78  1  0.81739300  0.86873500  0.55540400  1.0
  N  N79  1  0.36873500  0.31739300  0.05540400  1.0
  N  N80  1  0.62741800  0.58216800  0.89987200  1.0
  N  N81  1  0.64634800  0.67467500  0.36946300  1.0
  N  N82  1  0.67467500  0.36946300  0.64634800  1.0
  N  N83  1  0.89987200  0.62741800  0.58216800  1.0
  N  N84  1  0.44099200  0.40005200  0.71774600  1.0
  N  N85  1  0.58216800  0.89987200  0.62741800  1.0
  N  N86  1  0.14634800  0.86946300  0.17467500  1.0
  N  N87  1  0.86873500  0.55540400  0.81739300  1.0
  Cl  Cl88  1  0.80005800  0.80005800  0.80005800  1.0
  Cl  Cl89  1  0.12071100  0.06784400  0.72108000  1.0
  Cl  Cl90  1  0.22108000  0.56784400  0.62071100  1.0
  Cl  Cl91  1  0.06784400  0.72108000  0.12071100  1.0
  Cl  Cl92  1  0.62071100  0.22108000  0.56784400  1.0
  Cl  Cl93  1  0.30005800  0.30005800  0.30005800  1.0
  Cl  Cl94  1  0.56784400  0.62071100  0.22108000  1.0
  Cl  Cl95  1  0.72108000  0.12071100  0.06784400  1.0

获取直接链接