Zn3Fe15Cu39(Ge3S32)2
高熵材料 HEA空间群: P1 (#1)
基础信息
化学式
Zn3Fe15Cu39(Ge3S32)2
MP-ID
mp-707411
元素数
5
位点数
127
密度
4.3226
g/cm³
体积
2,304.99
ų
晶胞参数 a
10.4880
Å
晶胞参数 b
10.4768
Å
晶胞参数 c
20.9777
Å
α 角
89.98
°
β 角
89.72
°
γ 角
89.80
°
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 |
|---|---|---|---|
| 8.43 | 10.4887 | 1.6 | (0,0,2) |
| 11.90 | 7.4343 | 1.1 | (1,0,2) |
| 11.92 | 7.4252 | 1.1 | (1,1,0) |
| 11.94 | 7.4138 | 1.8 | (0,1,2) |
| 11.94 | 7.4110 | 1.8 | (0,1,-2) |
| 11.96 | 7.3990 | 1.2 | (1,-1,0) |
| 11.96 | 7.3985 | 1.1 | (1,0,-2) |
| 12.63 | 7.0078 | 2.1 | (1,1,1) |
| 12.70 | 6.9708 | 1.7 | (1,-1,-1) |
| 14.63 | 6.0550 | 2.0 | (1,-1,2) |
| 14.64 | 6.0498 | 2.4 | (1,1,-2) |
| 17.39 | 5.0999 | 1.4 | (1,1,3) |
| 17.45 | 5.0828 | 1.7 | (0,2,1) |
| 17.45 | 5.0819 | 1.7 | (0,2,-1) |
| 17.48 | 5.0741 | 1.2 | (1,-1,-3) |
| 20.70 | 4.2911 | 1.0 | (1,1,4) |
| 20.72 | 4.2877 | 1.0 | (1,2,2) |
| 20.73 | 4.2850 | 1.1 | (1,-1,4) |
| 20.76 | 4.2797 | 1.1 | (1,2,-2) |
| 24.01 | 3.7069 | 1.8 | (0,2,4) |
| 24.02 | 3.7055 | 1.8 | (0,2,-4) |
| 29.43 | 3.0355 | 100.0 | (2,2,4) |
| 29.50 | 3.0275 | 99.5 | (2,-2,4) |
| 29.53 | 3.0249 | 99.2 | (2,2,-4) |
能量属性
形成能/原子
-0.55870
eV/atom
能量/原子
-5.15107
eV/atom
凸包距离
0.0537
eV/atom
未修正能量
-4.8976
eV/atom
体积/原子
18.15
ų
c/a 比
2.0002
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
Yes
总磁矩
9.1149
μB
磁有序
FiM
磁性位点数
15
磁化强度/体积
0.003950
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 · 0.504
元素家族
Metalloid-Nonmetal
溶质分数
0.496
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
1.1929
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.9177
J/mol·K
Ω 参数
0.3603
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
10.705%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3525
越小混合越稳定
VEC
7.819
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-24.779
kJ/mol 且负值为放热混合
熵归一化
0.7412
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-707411
参考引用
The crystal structure and related material properties of Zn3Fe15Cu39(Ge3S32)2 were obtained from the Materials Project database (MP-ID: mp-707411, 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_Zn3Fe15Cu39(Ge3S32)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.48795364
_cell_length_b 10.47680660
_cell_length_c 20.97767756
_cell_angle_alpha 89.97705023
_cell_angle_beta 89.72313995
_cell_angle_gamma 89.79752376
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3Fe15Cu39(Ge3S32)2
_chemical_formula_sum 'Zn3 Fe15 Cu39 Ge6 S64'
_cell_volume 2304.99123241
_cell_formula_units_Z 1
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 0.00252965 0.01163946 0.99810728 1.0
Zn Zn1 1 0.99730060 0.99561579 0.49424309 1.0
Zn Zn2 1 0.49751439 0.98816569 0.99803057 1.0
Fe Fe3 1 0.99824125 0.49903122 0.25061368 1.0
Fe Fe4 1 -0.00027622 0.50000653 0.74981602 1.0
Fe Fe5 1 0.24990322 0.49959096 0.12645727 1.0
Fe Fe6 1 0.25102632 0.50104368 0.62750008 1.0
Fe Fe7 1 0.24894730 0.50055151 0.37253405 1.0
Fe Fe8 1 0.25010015 0.49537736 0.50020056 1.0
Fe Fe9 1 0.25015650 0.49958187 0.87246653 1.0
Fe Fe10 1 0.50096430 0.50073565 0.25041535 1.0
Fe Fe11 1 0.50129574 0.49990315 0.74924065 1.0
Fe Fe12 1 0.74914159 0.99977508 0.24781263 1.0
Fe Fe13 1 0.74925100 0.25535451 0.25043471 1.0
Fe Fe14 1 0.75062668 0.99982895 0.75032257 1.0
Fe Fe15 1 0.75216586 0.25475128 0.74949938 1.0
Fe Fe16 1 0.75079969 0.74353585 0.25049652 1.0
Fe Fe17 1 0.74790808 0.74457789 0.74977943 1.0
Cu Cu18 1 0.00352926 0.99957254 0.25055743 1.0
Cu Cu19 1 0.00687307 0.99299102 0.75089972 1.0
Cu Cu20 1 0.00210968 0.26054452 0.12245391 1.0
Cu Cu21 1 0.00171043 0.25486149 0.62601101 1.0
Cu Cu22 1 0.99582889 0.75149712 0.37480407 1.0
Cu Cu23 1 0.00881974 0.74118746 0.87203869 1.0
Cu Cu24 1 0.24270900 0.25087571 0.99783755 1.0
Cu Cu25 1 0.25051953 0.24543769 0.24952925 1.0
Cu Cu26 1 0.25593619 0.24117342 0.75279702 1.0
Cu Cu27 1 0.25730701 0.74919287 0.99780255 1.0
Cu Cu28 1 0.25071187 0.75270104 0.49932175 1.0
Cu Cu29 1 0.25043843 0.75346991 0.24876619 1.0
Cu Cu30 1 0.24362217 0.75774995 0.75330290 1.0
Cu Cu31 1 0.49171718 0.25863051 0.87226020 1.0
Cu Cu32 1 0.49777676 0.73934900 0.12240474 1.0
Cu Cu33 1 0.49987267 0.25435660 0.37491851 1.0
Cu Cu34 1 0.50495217 0.75277979 0.62577108 1.0
Cu Cu35 1 0.49672394 0.00044559 0.25076988 1.0
Cu Cu36 1 0.49223973 0.00700599 0.75118970 1.0
Cu Cu37 1 0.50247892 0.99824491 0.50449371 1.0
Cu Cu38 1 0.49656035 0.49919212 0.00003101 1.0
Cu Cu39 1 0.50798299 0.50410229 0.49600209 1.0
Cu Cu40 1 0.50112930 0.24989691 0.12774966 1.0
Cu Cu41 1 0.49552063 0.25131596 0.62646205 1.0
Cu Cu42 1 0.49577259 0.74999512 0.87597981 1.0
Cu Cu43 1 0.49928748 0.74122009 0.37466655 1.0
Cu Cu44 1 0.75003850 0.49986287 0.12319464 1.0
Cu Cu45 1 0.74252382 0.99440994 0.62135255 1.0
Cu Cu46 1 0.75609194 0.50368260 0.62026458 1.0
Cu Cu47 1 0.74999493 0.49971928 0.87599803 1.0
Cu Cu48 1 0.74392049 0.50415725 0.37960805 1.0
Cu Cu49 1 0.75010585 0.00007832 0.87695851 1.0
Cu Cu50 1 0.75662279 0.99714509 0.37870070 1.0
Cu Cu51 1 0.00355314 0.25081554 0.37335907 1.0
Cu Cu52 1 0.99850666 0.75030605 0.12772481 1.0
Cu Cu53 1 0.99857196 0.73909993 0.62569265 1.0
Cu Cu54 1 0.00445320 0.24968821 0.87597116 1.0
Cu Cu55 1 0.00353901 0.50075754 0.00004014 1.0
Cu Cu56 1 0.99224835 0.50405559 0.50410855 1.0
Ge Ge57 1 0.24990339 -0.00027605 0.12460452 1.0
Ge Ge58 1 0.25521952 0.00179517 0.62436818 1.0
Ge Ge59 1 0.24738548 -0.00005897 0.37670874 1.0
Ge Ge60 1 0.75385332 0.24930085 0.00088084 1.0
Ge Ge61 1 0.74856083 0.24921267 0.49920451 1.0
Ge Ge62 1 0.74648363 0.75010627 0.00078465 1.0
S S63 1 0.12941432 0.13160987 0.43709808 1.0
S S64 1 0.12455598 0.87158314 0.06342676 1.0
S S65 1 0.13201783 0.12539745 0.93248869 1.0
S S66 1 0.12401445 0.87280363 0.56577812 1.0
S S67 1 0.12232756 0.12605678 0.18569657 1.0
S S68 1 0.12553366 0.12500244 0.68705020 1.0
S S69 1 0.12444151 0.87184627 0.31283680 1.0
S S70 1 0.12526155 0.87825964 0.81582072 1.0
S S71 1 0.13306883 0.38419134 0.06399763 1.0
S S72 1 0.12986464 0.38605953 0.56607853 1.0
S S73 1 0.12858506 0.61879632 0.43662441 1.0
S S74 1 0.13246539 0.61774952 0.93515655 1.0
S S75 1 0.12453726 0.62307051 0.18826516 1.0
S S76 1 0.12561073 0.37886306 0.31066371 1.0
S S77 1 0.12506780 0.37495124 0.81066595 1.0
S S78 1 0.12667949 0.62162386 0.68976009 1.0
S S79 1 0.37345802 0.62183055 0.31080742 1.0
S S80 1 0.37560908 0.62470399 0.81071757 1.0
S S81 1 0.37409557 0.37866093 0.68971408 1.0
S S82 1 0.37475421 0.37684328 0.18852589 1.0
S S83 1 0.36683569 0.61591076 0.06389554 1.0
S S84 1 0.37147085 0.61841029 0.56369188 1.0
S S85 1 0.37070861 0.38607456 0.43423547 1.0
S S86 1 0.36767210 0.38227561 0.93517935 1.0
S S87 1 0.37490922 0.12576591 0.31412626 1.0
S S88 1 0.37463484 0.12267577 0.81622514 1.0
S S89 1 0.37772548 0.87401629 0.18550894 1.0
S S90 1 0.37613763 0.87184699 0.68869412 1.0
S S91 1 0.37560525 0.12851953 0.06343465 1.0
S S92 1 0.37643285 0.12675676 0.56311325 1.0
S S93 1 0.37987438 0.87445167 0.43645039 1.0
S S94 1 0.36819475 0.87491261 0.93241299 1.0
S S95 1 0.62137708 0.12553681 0.43735308 1.0
S S96 1 0.62272954 0.13217426 0.93598515 1.0
S S97 1 0.62881608 0.87140763 0.06614177 1.0
S S98 1 0.62323994 0.86914605 0.56152094 1.0
S S99 1 0.62324241 0.37370416 0.06221582 1.0
S S100 1 0.62363481 0.37324671 0.56293796 1.0
S S101 1 0.62257865 0.62419419 0.93677935 1.0
S S102 1 0.62746655 0.63330577 0.43866363 1.0
S S103 1 0.62985839 0.13123770 0.19238497 1.0
S S104 1 0.63086871 0.12888255 0.69035305 1.0
S S105 1 0.63058104 0.87154073 0.31031809 1.0
S S106 1 0.62868296 0.87205918 0.80972591 1.0
S S107 1 0.62542367 0.37877563 0.31166423 1.0
S S108 1 0.62513467 0.62242945 0.18982165 1.0
S S109 1 0.62541494 0.62126477 0.68841439 1.0
S S110 1 0.62549868 0.37664284 0.80969889 1.0
S S111 1 0.87491239 0.37735659 0.18994906 1.0
S S112 1 0.87472635 0.62063718 0.31168187 1.0
S S113 1 0.87478223 0.37891135 0.68897722 1.0
S S114 1 0.87421994 0.62328002 0.80978759 1.0
S S115 1 0.86937379 0.12791291 0.30992437 1.0
S S116 1 0.87176994 0.12827227 0.80934468 1.0
S S117 1 0.86937496 0.86912138 0.19194859 1.0
S S118 1 0.86847705 0.87034461 0.68960608 1.0
S S119 1 0.87680753 0.62634413 0.06217311 1.0
S S120 1 0.87059623 0.63422842 0.56069642 1.0
S S121 1 0.87599716 0.37360290 0.43714522 1.0
S S122 1 0.87758774 0.37590794 0.93677856 1.0
S S123 1 0.87107676 0.12871039 0.06614790 1.0
S S124 1 0.87636130 0.12847525 0.56378243 1.0
S S125 1 0.86877213 0.86238241 0.43857015 1.0
S S126 1 0.87774890 0.86812954 0.93575067 1.0
