ZnCuHg4As7S12
高熵材料 HEA空间群: P1 (#1)
基础信息
化学式
ZnCuHg4As7S12
MP-ID
mp-677563
元素数
5
位点数
75
密度
4.6619
g/cm³
体积
1,966.78
ų
晶胞参数 a
9.3321
Å
晶胞参数 b
9.5594
Å
晶胞参数 c
28.2368
Å
α 角
111.99
°
β 角
107.24
°
γ 角
107.88
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
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 |
|---|---|---|---|
| 3.81 | 23.1652 | 23.9 | (0,0,1) |
| 7.63 | 11.5826 | 7.7 | (0,0,2) |
| 9.89 | 8.9391 | 4.7 | (0,1,-2) |
| 9.92 | 8.9154 | 4.4 | (0,1,-1) |
| 10.06 | 8.7917 | 2.4 | (1,0,-1) |
| 10.24 | 8.6361 | 1.3 | (1,0,-2) |
| 11.25 | 7.8628 | 43.5 | (0,1,-3) |
| 11.26 | 7.8582 | 37.5 | (1,0,0) |
| 11.32 | 7.8148 | 22.3 | (0,1,0) |
| 11.46 | 7.7217 | 14.9 | (0,0,3) |
| 11.61 | 7.6250 | 17.3 | (1,-1,0) |
| 11.74 | 7.5366 | 18.5 | (1,0,-3) |
| 12.05 | 7.3469 | 3.9 | (1,-1,1) |
| 12.39 | 7.1428 | 1.1 | (1,-1,-1) |
| 13.48 | 6.5685 | 5.9 | (1,0,1) |
| 13.60 | 6.5122 | 1.7 | (1,-1,2) |
| 13.69 | 6.4692 | 1.6 | (0,1,1) |
| 15.30 | 5.7913 | 4.4 | (0,0,4) |
| 15.94 | 5.5590 | 5.2 | (1,-1,3) |
| 15.95 | 5.5575 | 2.3 | (1,1,-3) |
| 16.31 | 5.4363 | 2.8 | (1,1,-2) |
| 16.32 | 5.4322 | 1.4 | (1,0,2) |
| 17.10 | 5.1861 | 1.4 | (1,0,-5) |
| 17.52 | 5.0622 | 1.8 | (1,1,-1) |
能量属性
形成能/原子
-0.29874
eV/atom
能量/原子
-3.85623
eV/atom
凸包距离
0.1288
eV/atom
未修正能量
-3.6148
eV/atom
体积/原子
26.22
ų
c/a 比
3.0258
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
0.6803
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000350
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
S · 0.480
元素家族
Metalloid-Nonmetal
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
1.2595
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.4711
J/mol·K
Ω 参数
0.3298
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
14.797%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.2815
越小混合越稳定
VEC
6.560
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-19.405
kJ/mol 且负值为放热混合
熵归一化
0.7825
固溶体倾向
0
相趋势
AM
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-677563
参考引用
The crystal structure and related material properties of ZnCuHg4As7S12 were obtained from the Materials Project database (MP-ID: mp-677563, 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_ZnCuHg4As7S12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33204626
_cell_length_b 9.55941448
_cell_length_c 28.23683249
_cell_angle_alpha 111.99308138
_cell_angle_beta 107.23525615
_cell_angle_gamma 107.87526739
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCuHg4As7S12
_chemical_formula_sum 'Zn3 Cu3 Hg12 As21 S36'
_cell_volume 1966.78482325
_cell_formula_units_Z 3
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
Zn Zn0 1 0.22935632 0.73135626 0.83304177 1.0
Zn Zn1 1 0.25190422 0.75051290 0.49997577 1.0
Zn Zn2 1 0.22125297 0.73297199 0.16224495 1.0
Cu Cu3 1 0.77088736 0.51048158 0.75914212 1.0
Cu Cu4 1 0.76968242 0.50785469 0.41701895 1.0
Cu Cu5 1 0.73968335 0.49009547 0.08160612 1.0
Hg Hg6 1 0.22578393 0.47219504 0.91380737 1.0
Hg Hg7 1 0.50823757 0.75962376 0.75429932 1.0
Hg Hg8 1 0.25314492 0.51149580 0.58735980 1.0
Hg Hg9 1 0.51559816 0.30428652 0.92358157 1.0
Hg Hg10 1 0.75623935 0.23821554 0.83249606 1.0
Hg Hg11 1 0.50406457 0.72418358 0.40720251 1.0
Hg Hg12 1 0.24559887 0.54940836 0.25279993 1.0
Hg Hg13 1 0.51537568 0.26184269 0.58888176 1.0
Hg Hg14 1 0.76520380 0.25091681 0.49852954 1.0
Hg Hg15 1 0.49222425 0.74061788 0.10016518 1.0
Hg Hg16 1 0.51249598 0.26542470 0.25093922 1.0
Hg Hg17 1 0.74885129 0.25181097 0.16395930 1.0
As As18 1 0.99431619 0.88502645 0.69305373 1.0
As As19 1 0.00907740 0.98120186 0.83305371 1.0
As As20 1 0.00155108 0.46754815 0.67136362 1.0
As As21 1 0.98677460 0.93180236 0.37933815 1.0
As As22 1 0.16772382 0.17478343 0.71601441 1.0
As As23 1 0.54030911 0.53582922 0.84626798 1.0
As As24 1 0.01609593 0.99969281 0.49247044 1.0
As As25 1 0.00888820 0.47614788 0.33542304 1.0
As As26 1 0.16631301 0.19913192 0.38542409 1.0
As As27 1 0.46760981 0.01266857 0.67077902 1.0
As As28 1 0.55105913 0.54633608 0.51523759 1.0
As As29 1 0.99008084 0.96351928 0.15712678 1.0
As As30 1 0.99833833 0.48863707 0.00440388 1.0
As As31 1 0.02348783 0.93683584 0.61630495 1.0
As As32 1 0.17811569 0.01859759 0.29736592 1.0
As As33 1 0.45986206 0.00301602 0.32863630 1.0
As As34 1 0.50010995 0.51135265 0.16906752 1.0
As As35 1 0.85784652 0.03729055 0.66124078 1.0
As As36 1 0.49134885 0.03035671 0.00925561 1.0
As As37 1 0.84646088 0.05333775 0.33450612 1.0
As As38 1 0.69697304 0.88550907 0.94949606 1.0
S S39 1 0.99889150 0.54465614 0.93193984 1.0
S S40 1 0.22722735 0.21429670 0.92618417 1.0
S S41 1 0.99466906 0.53256696 0.59869617 1.0
S S42 1 0.22092891 0.74320979 0.75095224 1.0
S S43 1 0.99977454 0.75608287 0.49596882 1.0
S S44 1 0.26594306 0.49714059 0.83154118 1.0
S S45 1 0.52242674 0.50140368 0.75974608 1.0
S S46 1 0.22186784 0.22817248 0.58591693 1.0
S S47 1 0.47082586 0.24481049 0.82430318 1.0
S S48 1 0.96988294 0.73257691 0.16591776 1.0
S S49 1 0.23229342 0.74416015 0.41129199 1.0
S S50 1 0.98316676 0.53487680 0.25988863 1.0
S S51 1 0.79353684 0.00597892 0.85503657 1.0
S S52 1 0.27054780 0.50394656 0.49624262 1.0
S S53 1 0.50953949 0.98802851 0.92241482 1.0
S S54 1 0.53212283 0.79407307 0.67071213 1.0
S S55 1 0.49699262 0.98249725 0.58790271 1.0
S S56 1 0.52459444 0.48061314 0.42525913 1.0
S S57 1 0.19918582 0.18193243 0.25466244 1.0
S S58 1 0.00226142 0.75684580 0.84736125 1.0
S S59 1 0.48859221 0.26801526 0.49505782 1.0
S S60 1 0.21766994 0.76311730 0.08050355 1.0
S S61 1 0.22307013 0.47093278 0.14823963 1.0
S S62 1 0.78315216 0.51955152 0.67988061 1.0
S S63 1 0.74265150 0.23991392 0.74126685 1.0
S S64 1 0.54348092 0.69354496 0.32100728 1.0
S S65 1 0.44621958 0.23808909 0.15065283 1.0
S S66 1 0.47958022 0.45541220 0.07903202 1.0
S S67 1 0.78354324 0.52488044 0.33890784 1.0
S S68 1 0.78171520 0.99485368 0.50458022 1.0
S S69 1 0.74469438 0.23653811 0.39733773 1.0
S S70 1 0.47635458 0.97487602 0.24665668 1.0
S S71 1 0.55725241 0.80478534 0.99887775 1.0
S S72 1 0.77480883 0.99851426 0.17822844 1.0
S S73 1 0.78247005 0.55002063 0.01224829 1.0
S S74 1 0.76013719 0.24717046 0.07270488 1.0
